Droplet Lagrangian Transient One-dimensional Reacting Code Implementation of both liquid and gas phase governing equations.
Nevar pievienot vairāk kā 25 tēmas Tēmai ir jāsākas ar burtu vai ciparu, tā var saturēt domu zīmes ('-') un var būt līdz 35 simboliem gara.

8148 rindas
267KB

  1. <?xml version="1.0"?>
  2. <ctml>
  3. <validate species="yes" reactions="yes"/>
  4. <!-- phase gas -->
  5. <phase id="gas" dim="3">
  6. <elementArray datasrc="elements.xml">C H N O Ar He Ne</elementArray>
  7. <speciesArray datasrc="#species_data">
  8. AR HE H2 H
  9. O2 O H2O OH
  10. H2O2 HO2 CO CO2
  11. CH4 CH3 CH2 CH
  12. CH3O2 CH3OH CH3O CH2OH
  13. CH2O HCO C2H5 C2H4
  14. C2H3 C2H2 CH3CO CH2CO
  15. HCCO IC3H7 C3H6 C3H5-A
  16. C4H8-1 NC7H16 NC7H15 NC7H14
  17. NC7H15OO NC7H14OOH OONC7H14OOH NC7KET
  18. NC5H11CO IC8H18 C8H17 C8H16
  19. C8H17O2 C8H16OOH C8H16OOH-O2 IC8KET
  20. C6H5CH3 C6H5CH2 C6H5CHO C6H5
  21. C6H6 C6H5CO C6H5O C5H5
  22. C4H5-N C2H5OH SC2H4OH CH3CHO
  23. C3H4 C3H3 C3H5 C3H8
  24. I-C3H7 N-C3H7 C3H6OOH OC3H5OOH
  25. CH2CHO C2H6 N2</speciesArray>
  26. <reactionArray datasrc="#reaction_data"/>
  27. <state>
  28. <temperature units="K">300.0</temperature>
  29. <pressure units="Pa">101325.0</pressure>
  30. </state>
  31. <thermo model="IdealGas"/>
  32. <kinetics model="GasKinetics"/>
  33. <transport model="Mix"/>
  34. </phase>
  35. <!-- species definitions -->
  36. <speciesData id="species_data">
  37. <!-- species AR -->
  38. <species name="AR">
  39. <atomArray>Ar:1 </atomArray>
  40. <note>G5/97</note>
  41. <thermo>
  42. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  43. <floatArray size="7" name="coeffs">
  44. 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
  45. 0.000000000E+00, -7.453750000E+02, 4.379674910E+00</floatArray>
  46. </NASA>
  47. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  48. <floatArray size="7" name="coeffs">
  49. 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
  50. 0.000000000E+00, -7.453750000E+02, 4.379674910E+00</floatArray>
  51. </NASA>
  52. </thermo>
  53. <transport model="gas_transport">
  54. <string title="geometry">atom</string>
  55. <LJ_welldepth units="K">136.500</LJ_welldepth>
  56. <LJ_diameter units="A">3.330</LJ_diameter>
  57. <dipoleMoment units="Debye">0.000</dipoleMoment>
  58. <polarizability units="A3">0.000</polarizability>
  59. <rotRelax>0.000</rotRelax>
  60. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  61. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  62. </transport>
  63. </species>
  64. <!-- species HE -->
  65. <species name="HE">
  66. <atomArray>He:1 </atomArray>
  67. <note>G5/97</note>
  68. <thermo>
  69. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  70. <floatArray size="7" name="coeffs">
  71. 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
  72. 0.000000000E+00, -7.453750000E+02, 9.287239740E-01</floatArray>
  73. </NASA>
  74. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  75. <floatArray size="7" name="coeffs">
  76. 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
  77. 0.000000000E+00, -7.453750000E+02, 9.287239740E-01</floatArray>
  78. </NASA>
  79. </thermo>
  80. <transport model="gas_transport">
  81. <string title="geometry">atom</string>
  82. <LJ_welldepth units="K">10.200</LJ_welldepth>
  83. <LJ_diameter units="A">2.576</LJ_diameter>
  84. <dipoleMoment units="Debye">0.000</dipoleMoment>
  85. <polarizability units="A3">0.000</polarizability>
  86. <rotRelax>0.000</rotRelax>
  87. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  88. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  89. </transport>
  90. </species>
  91. <!-- species H2 -->
  92. <species name="H2">
  93. <atomArray>H:2 </atomArray>
  94. <note>TPIS78</note>
  95. <thermo>
  96. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  97. <floatArray size="7" name="coeffs">
  98. 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
  99. -7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
  100. </NASA>
  101. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  102. <floatArray size="7" name="coeffs">
  103. 2.932865750E+00, 8.266080260E-04, -1.464023640E-07, 1.541004140E-11,
  104. -6.888048000E-16, -8.130655810E+02, -1.024328650E+00</floatArray>
  105. </NASA>
  106. </thermo>
  107. <transport model="gas_transport">
  108. <string title="geometry">linear</string>
  109. <LJ_welldepth units="K">38.000</LJ_welldepth>
  110. <LJ_diameter units="A">2.920</LJ_diameter>
  111. <dipoleMoment units="Debye">0.000</dipoleMoment>
  112. <polarizability units="A3">0.790</polarizability>
  113. <rotRelax>280.000</rotRelax>
  114. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  115. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  116. </transport>
  117. </species>
  118. <!-- species H -->
  119. <species name="H">
  120. <atomArray>H:1 </atomArray>
  121. <note>L6/94</note>
  122. <thermo>
  123. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  124. <floatArray size="7" name="coeffs">
  125. 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
  126. 0.000000000E+00, 2.547366000E+04, -4.466828500E-01</floatArray>
  127. </NASA>
  128. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  129. <floatArray size="7" name="coeffs">
  130. 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
  131. 0.000000000E+00, 2.547366000E+04, -4.466828500E-01</floatArray>
  132. </NASA>
  133. </thermo>
  134. <transport model="gas_transport">
  135. <string title="geometry">atom</string>
  136. <LJ_welldepth units="K">145.000</LJ_welldepth>
  137. <LJ_diameter units="A">2.050</LJ_diameter>
  138. <dipoleMoment units="Debye">0.000</dipoleMoment>
  139. <polarizability units="A3">0.000</polarizability>
  140. <rotRelax>0.000</rotRelax>
  141. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  142. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  143. </transport>
  144. </species>
  145. <!-- species O2 -->
  146. <species name="O2">
  147. <atomArray>O:2 </atomArray>
  148. <note>RUS89</note>
  149. <thermo>
  150. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  151. <floatArray size="7" name="coeffs">
  152. 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
  153. 3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
  154. </NASA>
  155. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  156. <floatArray size="7" name="coeffs">
  157. 3.660960650E+00, 6.563658110E-04, -1.411496270E-07, 2.057979350E-11,
  158. -1.299134360E-15, -1.215977180E+03, 3.415362790E+00</floatArray>
  159. </NASA>
  160. </thermo>
  161. <transport model="gas_transport">
  162. <string title="geometry">linear</string>
  163. <LJ_welldepth units="K">107.400</LJ_welldepth>
  164. <LJ_diameter units="A">3.458</LJ_diameter>
  165. <dipoleMoment units="Debye">0.000</dipoleMoment>
  166. <polarizability units="A3">1.600</polarizability>
  167. <rotRelax>3.800</rotRelax>
  168. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  169. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  170. </transport>
  171. </species>
  172. <!-- species O -->
  173. <species name="O">
  174. <atomArray>O:1 </atomArray>
  175. <note>L1/90</note>
  176. <thermo>
  177. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  178. <floatArray size="7" name="coeffs">
  179. 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
  180. 2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
  181. </NASA>
  182. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  183. <floatArray size="7" name="coeffs">
  184. 2.543636970E+00, -2.731624860E-05, -4.190295200E-09, 4.954818450E-12,
  185. -4.795536940E-16, 2.922601200E+04, 4.922294570E+00</floatArray>
  186. </NASA>
  187. </thermo>
  188. <transport model="gas_transport">
  189. <string title="geometry">atom</string>
  190. <LJ_welldepth units="K">80.000</LJ_welldepth>
  191. <LJ_diameter units="A">2.750</LJ_diameter>
  192. <dipoleMoment units="Debye">0.000</dipoleMoment>
  193. <polarizability units="A3">0.000</polarizability>
  194. <rotRelax>0.000</rotRelax>
  195. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  196. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  197. </transport>
  198. </species>
  199. <!-- species H2O -->
  200. <species name="H2O">
  201. <atomArray>H:2 O:1 </atomArray>
  202. <note>L5/89</note>
  203. <thermo>
  204. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  205. <floatArray size="7" name="coeffs">
  206. 4.198635200E+00, -2.036401700E-03, 6.520341600E-06, -5.487926900E-09,
  207. 1.771968000E-12, -3.029372600E+04, -8.490090100E-01</floatArray>
  208. </NASA>
  209. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  210. <floatArray size="7" name="coeffs">
  211. 2.677038900E+00, 2.973181600E-03, -7.737688900E-07, 9.443351400E-11,
  212. -4.268999100E-15, -2.988589400E+04, 6.882550000E+00</floatArray>
  213. </NASA>
  214. </thermo>
  215. <transport model="gas_transport">
  216. <string title="geometry">nonlinear</string>
  217. <LJ_welldepth units="K">572.400</LJ_welldepth>
  218. <LJ_diameter units="A">2.605</LJ_diameter>
  219. <dipoleMoment units="Debye">1.844</dipoleMoment>
  220. <polarizability units="A3">0.000</polarizability>
  221. <rotRelax>4.000</rotRelax>
  222. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  223. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  224. </transport>
  225. </species>
  226. <!-- species OH -->
  227. <species name="OH">
  228. <atomArray>H:1 O:1 </atomArray>
  229. <note>IU3/03</note>
  230. <thermo>
  231. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  232. <floatArray size="7" name="coeffs">
  233. 3.991984240E+00, -2.401066550E-03, 4.616640330E-06, -3.879163060E-09,
  234. 1.363195020E-12, 3.368898360E+03, -1.039984770E-01</floatArray>
  235. </NASA>
  236. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  237. <floatArray size="7" name="coeffs">
  238. 2.838530330E+00, 1.107412890E-03, -2.940002090E-07, 4.206987290E-11,
  239. -2.422898900E-15, 3.697808080E+03, 5.844946520E+00</floatArray>
  240. </NASA>
  241. </thermo>
  242. <transport model="gas_transport">
  243. <string title="geometry">linear</string>
  244. <LJ_welldepth units="K">80.000</LJ_welldepth>
  245. <LJ_diameter units="A">2.750</LJ_diameter>
  246. <dipoleMoment units="Debye">0.000</dipoleMoment>
  247. <polarizability units="A3">0.000</polarizability>
  248. <rotRelax>0.000</rotRelax>
  249. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  250. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  251. </transport>
  252. </species>
  253. <!-- species H2O2 -->
  254. <species name="H2O2">
  255. <atomArray>H:2 O:2 </atomArray>
  256. <note>T8/03</note>
  257. <thermo>
  258. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  259. <floatArray size="7" name="coeffs">
  260. 4.315151490E+00, -8.473906220E-04, 1.764043230E-05, -2.267629440E-08,
  261. 9.089501580E-12, -1.770674370E+04, 3.273733190E+00</floatArray>
  262. </NASA>
  263. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  264. <floatArray size="7" name="coeffs">
  265. 4.579773050E+00, 4.053260030E-03, -1.298447300E-06, 1.982114000E-10,
  266. -1.139687920E-14, -1.800717750E+04, 6.649706940E-01</floatArray>
  267. </NASA>
  268. </thermo>
  269. <transport model="gas_transport">
  270. <string title="geometry">nonlinear</string>
  271. <LJ_welldepth units="K">107.400</LJ_welldepth>
  272. <LJ_diameter units="A">3.458</LJ_diameter>
  273. <dipoleMoment units="Debye">0.000</dipoleMoment>
  274. <polarizability units="A3">0.000</polarizability>
  275. <rotRelax>3.800</rotRelax>
  276. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  277. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  278. </transport>
  279. </species>
  280. <!-- species HO2 -->
  281. <species name="HO2">
  282. <atomArray>H:1 O:2 </atomArray>
  283. <note>T1/09</note>
  284. <thermo>
  285. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  286. <floatArray size="7" name="coeffs">
  287. 4.301798070E+00, -4.749120970E-03, 2.115829050E-05, -2.427639140E-08,
  288. 9.292252250E-12, 2.640184850E+02, 3.716662200E+00</floatArray>
  289. </NASA>
  290. <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
  291. <floatArray size="7" name="coeffs">
  292. 4.172287410E+00, 1.881176270E-03, -3.462772860E-07, 1.946575490E-11,
  293. 1.762569050E-16, 3.102068390E+01, 2.957676720E+00</floatArray>
  294. </NASA>
  295. </thermo>
  296. <transport model="gas_transport">
  297. <string title="geometry">nonlinear</string>
  298. <LJ_welldepth units="K">107.400</LJ_welldepth>
  299. <LJ_diameter units="A">3.458</LJ_diameter>
  300. <dipoleMoment units="Debye">0.000</dipoleMoment>
  301. <polarizability units="A3">0.000</polarizability>
  302. <rotRelax>1.000</rotRelax>
  303. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  304. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  305. </transport>
  306. </species>
  307. <!-- species CO -->
  308. <species name="CO">
  309. <atomArray>C:1 O:1 </atomArray>
  310. <note>RUS79</note>
  311. <thermo>
  312. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  313. <floatArray size="7" name="coeffs">
  314. 3.579533500E+00, -6.103536900E-04, 1.016814300E-06, 9.070058600E-10,
  315. -9.044244900E-13, -1.434408600E+04, 3.508409300E+00</floatArray>
  316. </NASA>
  317. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  318. <floatArray size="7" name="coeffs">
  319. 3.048485900E+00, 1.351728100E-03, -4.857940500E-07, 7.885364400E-11,
  320. -4.698074600E-15, -1.426611700E+04, 6.017097700E+00</floatArray>
  321. </NASA>
  322. </thermo>
  323. <transport model="gas_transport">
  324. <string title="geometry">linear</string>
  325. <LJ_welldepth units="K">98.100</LJ_welldepth>
  326. <LJ_diameter units="A">3.650</LJ_diameter>
  327. <dipoleMoment units="Debye">0.000</dipoleMoment>
  328. <polarizability units="A3">1.950</polarizability>
  329. <rotRelax>1.800</rotRelax>
  330. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  331. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  332. </transport>
  333. </species>
  334. <!-- species CO2 -->
  335. <species name="CO2">
  336. <atomArray>C:1 O:2 </atomArray>
  337. <note>L7/88</note>
  338. <thermo>
  339. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  340. <floatArray size="7" name="coeffs">
  341. 2.356813000E+00, 8.984129900E-03, -7.122063200E-06, 2.457300800E-09,
  342. -1.428854800E-13, -4.837197100E+04, 9.900903500E+00</floatArray>
  343. </NASA>
  344. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  345. <floatArray size="7" name="coeffs">
  346. 4.636511100E+00, 2.741456900E-03, -9.958975900E-07, 1.603866600E-10,
  347. -9.161985700E-15, -4.902490400E+04, -1.934895500E+00</floatArray>
  348. </NASA>
  349. </thermo>
  350. <transport model="gas_transport">
  351. <string title="geometry">linear</string>
  352. <LJ_welldepth units="K">244.000</LJ_welldepth>
  353. <LJ_diameter units="A">3.763</LJ_diameter>
  354. <dipoleMoment units="Debye">0.000</dipoleMoment>
  355. <polarizability units="A3">2.650</polarizability>
  356. <rotRelax>2.100</rotRelax>
  357. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  358. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  359. </transport>
  360. </species>
  361. <!-- species CH4 -->
  362. <species name="CH4">
  363. <atomArray>C:1 H:4 </atomArray>
  364. <note>G8/99</note>
  365. <thermo>
  366. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  367. <floatArray size="7" name="coeffs">
  368. 5.149114680E+00, -1.366220090E-02, 4.914539210E-05, -4.842467670E-08,
  369. 1.666034410E-11, -1.024659830E+04, -4.638488420E+00</floatArray>
  370. </NASA>
  371. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  372. <floatArray size="7" name="coeffs">
  373. 1.653262260E+00, 1.002630990E-02, -3.316612380E-06, 5.364831380E-10,
  374. -3.146967580E-14, -1.000959360E+04, 9.905062830E+00</floatArray>
  375. </NASA>
  376. </thermo>
  377. <transport model="gas_transport">
  378. <string title="geometry">nonlinear</string>
  379. <LJ_welldepth units="K">141.400</LJ_welldepth>
  380. <LJ_diameter units="A">3.746</LJ_diameter>
  381. <dipoleMoment units="Debye">0.000</dipoleMoment>
  382. <polarizability units="A3">2.600</polarizability>
  383. <rotRelax>13.000</rotRelax>
  384. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  385. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  386. </transport>
  387. </species>
  388. <!-- species CH3 -->
  389. <species name="CH3">
  390. <atomArray>C:1 H:3 </atomArray>
  391. <note>IU0702</note>
  392. <thermo>
  393. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  394. <floatArray size="7" name="coeffs">
  395. 3.657179700E+00, 2.126597900E-03, 5.458388300E-06, -6.618100300E-09,
  396. 2.465707400E-12, 1.642271600E+04, 1.673535400E+00</floatArray>
  397. </NASA>
  398. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  399. <floatArray size="7" name="coeffs">
  400. 2.978120600E+00, 5.797852000E-03, -1.975580000E-06, 3.072979000E-10,
  401. -1.791741600E-14, 1.650951300E+04, 4.722479900E+00</floatArray>
  402. </NASA>
  403. </thermo>
  404. <transport model="gas_transport">
  405. <string title="geometry">linear</string>
  406. <LJ_welldepth units="K">144.000</LJ_welldepth>
  407. <LJ_diameter units="A">3.800</LJ_diameter>
  408. <dipoleMoment units="Debye">0.000</dipoleMoment>
  409. <polarizability units="A3">0.000</polarizability>
  410. <rotRelax>0.000</rotRelax>
  411. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  412. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  413. </transport>
  414. </species>
  415. <!-- species CH2 -->
  416. <species name="CH2">
  417. <atomArray>C:1 H:2 </atomArray>
  418. <note>IU3/03</note>
  419. <thermo>
  420. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  421. <floatArray size="7" name="coeffs">
  422. 3.717578460E+00, 1.273912600E-03, 2.173472510E-06, -3.488585000E-09,
  423. 1.652088660E-12, 4.587238660E+04, 1.752979450E+00</floatArray>
  424. </NASA>
  425. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  426. <floatArray size="7" name="coeffs">
  427. 3.146318860E+00, 3.036712590E-03, -9.964744390E-07, 1.504835800E-10,
  428. -8.573355150E-15, 4.604126050E+04, 4.723417110E+00</floatArray>
  429. </NASA>
  430. </thermo>
  431. <transport model="gas_transport">
  432. <string title="geometry">linear</string>
  433. <LJ_welldepth units="K">144.000</LJ_welldepth>
  434. <LJ_diameter units="A">3.800</LJ_diameter>
  435. <dipoleMoment units="Debye">0.000</dipoleMoment>
  436. <polarizability units="A3">0.000</polarizability>
  437. <rotRelax>0.000</rotRelax>
  438. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  439. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  440. </transport>
  441. </species>
  442. <!-- species CH -->
  443. <species name="CH">
  444. <atomArray>C:1 H:1 </atomArray>
  445. <note>IU3/03</note>
  446. <thermo>
  447. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  448. <floatArray size="7" name="coeffs">
  449. 3.489758300E+00, 3.243216000E-04, -1.689975100E-06, 3.162842000E-09,
  450. -1.406180300E-12, 7.061264600E+04, 2.084284100E+00</floatArray>
  451. </NASA>
  452. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  453. <floatArray size="7" name="coeffs">
  454. 2.520936900E+00, 1.765363900E-03, -4.614766000E-07, 5.928967500E-11,
  455. -3.347450100E-15, 7.094676900E+04, 7.405182900E+00</floatArray>
  456. </NASA>
  457. </thermo>
  458. <transport model="gas_transport">
  459. <string title="geometry">linear</string>
  460. <LJ_welldepth units="K">80.000</LJ_welldepth>
  461. <LJ_diameter units="A">2.750</LJ_diameter>
  462. <dipoleMoment units="Debye">0.000</dipoleMoment>
  463. <polarizability units="A3">0.000</polarizability>
  464. <rotRelax>0.000</rotRelax>
  465. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  466. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  467. </transport>
  468. </species>
  469. <!-- species CH3O2 -->
  470. <species name="CH3O2">
  471. <atomArray>C:1 H:3 O:2 </atomArray>
  472. <thermo>
  473. <NASA Tmin="300.0" Tmax="1374.0" P0="100000.0">
  474. <floatArray size="7" name="coeffs">
  475. 1.973392050E+00, 1.535423400E-02, -6.373148910E-06, 3.199305650E-10,
  476. 2.821939150E-13, 2.542788350E+02, 1.691942150E+01</floatArray>
  477. </NASA>
  478. <NASA Tmin="1374.0" Tmax="5000.0" P0="100000.0">
  479. <floatArray size="7" name="coeffs">
  480. 6.479704870E+00, 7.444010800E-03, -2.523485550E-06, 3.895772960E-10,
  481. -2.251823990E-14, -1.562854410E+03, -8.194770740E+00</floatArray>
  482. </NASA>
  483. </thermo>
  484. <transport model="gas_transport">
  485. <string title="geometry">nonlinear</string>
  486. <LJ_welldepth units="K">481.800</LJ_welldepth>
  487. <LJ_diameter units="A">3.626</LJ_diameter>
  488. <dipoleMoment units="Debye">0.000</dipoleMoment>
  489. <polarizability units="A3">0.000</polarizability>
  490. <rotRelax>1.000</rotRelax>
  491. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  492. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  493. </transport>
  494. </species>
  495. <!-- species CH3OH -->
  496. <species name="CH3OH">
  497. <atomArray>C:1 H:4 O:1 </atomArray>
  498. <note>T06/02</note>
  499. <thermo>
  500. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  501. <floatArray size="7" name="coeffs">
  502. 5.658510510E+00, -1.629834190E-02, 6.919381560E-05, -7.583729260E-08,
  503. 2.804275500E-11, -2.561197360E+04, -8.973305080E-01</floatArray>
  504. </NASA>
  505. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  506. <floatArray size="7" name="coeffs">
  507. 3.527267950E+00, 1.031787830E-02, -3.628929440E-06, 5.774480160E-10,
  508. -3.421826320E-14, -2.600288340E+04, 5.167586930E+00</floatArray>
  509. </NASA>
  510. </thermo>
  511. <transport model="gas_transport">
  512. <string title="geometry">nonlinear</string>
  513. <LJ_welldepth units="K">481.800</LJ_welldepth>
  514. <LJ_diameter units="A">3.626</LJ_diameter>
  515. <dipoleMoment units="Debye">0.000</dipoleMoment>
  516. <polarizability units="A3">0.000</polarizability>
  517. <rotRelax>1.000</rotRelax>
  518. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  519. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  520. </transport>
  521. </species>
  522. <!-- species CH3O -->
  523. <species name="CH3O">
  524. <atomArray>C:1 H:3 O:1 </atomArray>
  525. <note>IU1/03</note>
  526. <thermo>
  527. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  528. <floatArray size="7" name="coeffs">
  529. 3.711805020E+00, -2.804633060E-03, 3.765509710E-05, -4.730720890E-08,
  530. 1.865884200E-11, 1.295697600E+03, 6.572408640E+00</floatArray>
  531. </NASA>
  532. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  533. <floatArray size="7" name="coeffs">
  534. 4.757792380E+00, 7.441424740E-03, -2.697051760E-06, 4.380905040E-10,
  535. -2.635370980E-14, 3.781119400E+02, -1.966800280E+00</floatArray>
  536. </NASA>
  537. </thermo>
  538. <transport model="gas_transport">
  539. <string title="geometry">nonlinear</string>
  540. <LJ_welldepth units="K">417.000</LJ_welldepth>
  541. <LJ_diameter units="A">3.690</LJ_diameter>
  542. <dipoleMoment units="Debye">1.700</dipoleMoment>
  543. <polarizability units="A3">0.000</polarizability>
  544. <rotRelax>2.000</rotRelax>
  545. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  546. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  547. </transport>
  548. </species>
  549. <!-- species CH2OH -->
  550. <species name="CH2OH">
  551. <atomArray>C:1 H:3 O:1 </atomArray>
  552. <note>IU2/03</note>
  553. <thermo>
  554. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  555. <floatArray size="7" name="coeffs">
  556. 4.478343670E+00, -1.350703100E-03, 2.784849800E-05, -3.648690600E-08,
  557. 1.479074500E-11, -3.500728900E+03, 3.309135000E+00</floatArray>
  558. </NASA>
  559. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  560. <floatArray size="7" name="coeffs">
  561. 5.093143700E+00, 5.947612600E-03, -2.064974600E-06, 3.230081730E-10,
  562. -1.881259020E-14, -4.034096400E+03, -1.846914930E+00</floatArray>
  563. </NASA>
  564. </thermo>
  565. <transport model="gas_transport">
  566. <string title="geometry">nonlinear</string>
  567. <LJ_welldepth units="K">417.000</LJ_welldepth>
  568. <LJ_diameter units="A">3.690</LJ_diameter>
  569. <dipoleMoment units="Debye">1.700</dipoleMoment>
  570. <polarizability units="A3">0.000</polarizability>
  571. <rotRelax>2.000</rotRelax>
  572. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  573. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  574. </transport>
  575. </species>
  576. <!-- species CH2O -->
  577. <species name="CH2O">
  578. <atomArray>C:1 H:2 O:1 </atomArray>
  579. <note>T5/11</note>
  580. <thermo>
  581. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  582. <floatArray size="7" name="coeffs">
  583. 4.793723120E+00, -9.908333220E-03, 3.732199900E-05, -3.792852370E-08,
  584. 1.317726410E-11, -1.437919530E+04, 6.027980580E-01</floatArray>
  585. </NASA>
  586. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  587. <floatArray size="7" name="coeffs">
  588. 3.169526650E+00, 6.193205600E-03, -2.250563660E-06, 3.659756600E-10,
  589. -2.201494580E-14, -1.454868310E+04, 6.042078980E+00</floatArray>
  590. </NASA>
  591. </thermo>
  592. <transport model="gas_transport">
  593. <string title="geometry">nonlinear</string>
  594. <LJ_welldepth units="K">498.000</LJ_welldepth>
  595. <LJ_diameter units="A">3.590</LJ_diameter>
  596. <dipoleMoment units="Debye">0.000</dipoleMoment>
  597. <polarizability units="A3">0.000</polarizability>
  598. <rotRelax>2.000</rotRelax>
  599. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  600. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  601. </transport>
  602. </species>
  603. <!-- species HCO -->
  604. <species name="HCO">
  605. <atomArray>C:1 H:1 O:1 </atomArray>
  606. <note>T5/03</note>
  607. <thermo>
  608. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  609. <floatArray size="7" name="coeffs">
  610. 4.237546100E+00, -3.320752570E-03, 1.400302640E-05, -1.342399950E-08,
  611. 4.374162080E-12, 3.872411850E+03, 3.308348690E+00</floatArray>
  612. </NASA>
  613. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  614. <floatArray size="7" name="coeffs">
  615. 3.920015420E+00, 2.522793240E-03, -6.710041640E-07, 1.056159480E-10,
  616. -7.437982610E-15, 3.653429280E+03, 3.580770560E+00</floatArray>
  617. </NASA>
  618. </thermo>
  619. <transport model="gas_transport">
  620. <string title="geometry">nonlinear</string>
  621. <LJ_welldepth units="K">498.000</LJ_welldepth>
  622. <LJ_diameter units="A">3.590</LJ_diameter>
  623. <dipoleMoment units="Debye">0.000</dipoleMoment>
  624. <polarizability units="A3">0.000</polarizability>
  625. <rotRelax>0.000</rotRelax>
  626. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  627. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  628. </transport>
  629. </species>
  630. <!-- species C2H5 -->
  631. <species name="C2H5">
  632. <atomArray>C:2 H:5 </atomArray>
  633. <note>8/4/4THERM</note>
  634. <thermo>
  635. <NASA Tmin="300.0" Tmax="1387.0" P0="100000.0">
  636. <floatArray size="7" name="coeffs">
  637. 1.327302170E+00, 1.766567530E-02, -6.149265580E-06, -3.011434660E-10,
  638. 4.386177750E-13, 1.342840280E+04, 1.717892160E+01</floatArray>
  639. </NASA>
  640. <NASA Tmin="1387.0" Tmax="5000.0" P0="100000.0">
  641. <floatArray size="7" name="coeffs">
  642. 5.887843900E+00, 1.030767930E-02, -3.468443960E-06, 5.324992570E-10,
  643. -3.065126510E-14, 1.150654990E+04, -8.496517710E+00</floatArray>
  644. </NASA>
  645. </thermo>
  646. <transport model="gas_transport">
  647. <string title="geometry">nonlinear</string>
  648. <LJ_welldepth units="K">247.500</LJ_welldepth>
  649. <LJ_diameter units="A">4.350</LJ_diameter>
  650. <dipoleMoment units="Debye">0.000</dipoleMoment>
  651. <polarizability units="A3">0.000</polarizability>
  652. <rotRelax>1.500</rotRelax>
  653. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  654. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  655. </transport>
  656. </species>
  657. <!-- species C2H4 -->
  658. <species name="C2H4">
  659. <atomArray>C:2 H:4 </atomArray>
  660. <note>8/12/15</note>
  661. <thermo>
  662. <NASA Tmin="300.0" Tmax="1392.0" P0="100000.0">
  663. <floatArray size="7" name="coeffs">
  664. 4.811182230E-01, 1.837780600E-02, -9.996335650E-06, 2.732110390E-09,
  665. -3.018372890E-13, 5.443866480E+03, 1.858671570E+01</floatArray>
  666. </NASA>
  667. <NASA Tmin="1392.0" Tmax="5000.0" P0="100000.0">
  668. <floatArray size="7" name="coeffs">
  669. 5.070612890E+00, 9.111407680E-03, -3.105066920E-06, 4.807338510E-10,
  670. -2.783213960E-14, 3.663912170E+03, -6.645014140E+00</floatArray>
  671. </NASA>
  672. </thermo>
  673. <transport model="gas_transport">
  674. <string title="geometry">nonlinear</string>
  675. <LJ_welldepth units="K">238.400</LJ_welldepth>
  676. <LJ_diameter units="A">3.496</LJ_diameter>
  677. <dipoleMoment units="Debye">0.000</dipoleMoment>
  678. <polarizability units="A3">0.000</polarizability>
  679. <rotRelax>1.500</rotRelax>
  680. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  681. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  682. </transport>
  683. </species>
  684. <!-- species C2H3 -->
  685. <species name="C2H3">
  686. <atomArray>C:2 H:3 </atomArray>
  687. <note>8/12/15</note>
  688. <thermo>
  689. <NASA Tmin="300.0" Tmax="1400.0" P0="100000.0">
  690. <floatArray size="7" name="coeffs">
  691. 1.255450940E+00, 1.574815970E-02, -1.122183280E-05, 4.509156820E-09,
  692. -7.748615770E-13, 3.474355740E+04, 1.696640430E+01</floatArray>
  693. </NASA>
  694. <NASA Tmin="1400.0" Tmax="5000.0" P0="100000.0">
  695. <floatArray size="7" name="coeffs">
  696. 4.996754150E+00, 6.558382710E-03, -2.209219090E-06, 3.393002720E-10,
  697. -1.953169260E-14, 3.346043820E+04, -3.014510970E+00</floatArray>
  698. </NASA>
  699. </thermo>
  700. <transport model="gas_transport">
  701. <string title="geometry">nonlinear</string>
  702. <LJ_welldepth units="K">265.300</LJ_welldepth>
  703. <LJ_diameter units="A">3.721</LJ_diameter>
  704. <dipoleMoment units="Debye">0.000</dipoleMoment>
  705. <polarizability units="A3">0.000</polarizability>
  706. <rotRelax>1.000</rotRelax>
  707. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  708. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  709. </transport>
  710. </species>
  711. <!-- species C2H2 -->
  712. <species name="C2H2">
  713. <atomArray>C:2 H:2 </atomArray>
  714. <note>G1/91</note>
  715. <thermo>
  716. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  717. <floatArray size="7" name="coeffs">
  718. 8.086796820E-01, 2.336157620E-02, -3.551722340E-05, 2.801529580E-08,
  719. -8.500751650E-12, 2.642898080E+04, 1.393967610E+01</floatArray>
  720. </NASA>
  721. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  722. <floatArray size="7" name="coeffs">
  723. 4.658784890E+00, 4.883966670E-03, -1.608288880E-06, 2.469745440E-10,
  724. -1.386059590E-14, 2.575940420E+04, -3.998381940E+00</floatArray>
  725. </NASA>
  726. </thermo>
  727. <transport model="gas_transport">
  728. <string title="geometry">linear</string>
  729. <LJ_welldepth units="K">265.300</LJ_welldepth>
  730. <LJ_diameter units="A">3.721</LJ_diameter>
  731. <dipoleMoment units="Debye">0.000</dipoleMoment>
  732. <polarizability units="A3">0.000</polarizability>
  733. <rotRelax>2.500</rotRelax>
  734. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  735. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  736. </transport>
  737. </species>
  738. <!-- species CH3CO -->
  739. <species name="CH3CO">
  740. <atomArray>C:2 H:3 O:1 </atomArray>
  741. <note>IU2/03</note>
  742. <thermo>
  743. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  744. <floatArray size="7" name="coeffs">
  745. 4.035870500E+00, 8.772948700E-04, 3.071001000E-05, -3.924756500E-08,
  746. 1.529686900E-11, -2.682073800E+03, 7.861768200E+00</floatArray>
  747. </NASA>
  748. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  749. <floatArray size="7" name="coeffs">
  750. 5.313716500E+00, 9.173779300E-03, -3.322038600E-06, 5.394745600E-10,
  751. -3.245236800E-14, -3.645041400E+03, -1.675755800E+00</floatArray>
  752. </NASA>
  753. </thermo>
  754. <transport model="gas_transport">
  755. <string title="geometry">nonlinear</string>
  756. <LJ_welldepth units="K">436.000</LJ_welldepth>
  757. <LJ_diameter units="A">3.970</LJ_diameter>
  758. <dipoleMoment units="Debye">0.000</dipoleMoment>
  759. <polarizability units="A3">0.000</polarizability>
  760. <rotRelax>2.000</rotRelax>
  761. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  762. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  763. </transport>
  764. </species>
  765. <!-- species CH2CO -->
  766. <species name="CH2CO">
  767. <atomArray>C:2 H:2 O:1 </atomArray>
  768. <thermo>
  769. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  770. <floatArray size="7" name="coeffs">
  771. 1.814225110E+00, 1.990085900E-02, -2.214160080E-05, 1.450285210E-08,
  772. -3.988770680E-12, -7.053949260E+03, 1.360793590E+01</floatArray>
  773. </NASA>
  774. <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
  775. <floatArray size="7" name="coeffs">
  776. 5.358693670E+00, 6.956415860E-03, -2.648026370E-06, 4.650675920E-10,
  777. -3.086418200E-14, -7.902940130E+03, -3.985257310E+00</floatArray>
  778. </NASA>
  779. </thermo>
  780. <transport model="gas_transport">
  781. <string title="geometry">nonlinear</string>
  782. <LJ_welldepth units="K">436.000</LJ_welldepth>
  783. <LJ_diameter units="A">3.970</LJ_diameter>
  784. <dipoleMoment units="Debye">0.000</dipoleMoment>
  785. <polarizability units="A3">0.000</polarizability>
  786. <rotRelax>2.000</rotRelax>
  787. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  788. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  789. </transport>
  790. </species>
  791. <!-- species HCCO -->
  792. <species name="HCCO">
  793. <atomArray>C:2 H:1 O:1 </atomArray>
  794. <note>T4/09</note>
  795. <thermo>
  796. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  797. <floatArray size="7" name="coeffs">
  798. 1.876079690E+00, 2.212054180E-02, -3.588693250E-05, 3.054025410E-08,
  799. -1.012810690E-11, 2.016338400E+04, 1.369682900E+01</floatArray>
  800. </NASA>
  801. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  802. <floatArray size="7" name="coeffs">
  803. 5.914793330E+00, 3.714087300E-03, -1.301370100E-06, 2.064733450E-10,
  804. -1.214767590E-14, 1.935963010E+04, -5.505672690E+00</floatArray>
  805. </NASA>
  806. </thermo>
  807. <transport model="gas_transport">
  808. <string title="geometry">nonlinear</string>
  809. <LJ_welldepth units="K">150.000</LJ_welldepth>
  810. <LJ_diameter units="A">2.500</LJ_diameter>
  811. <dipoleMoment units="Debye">0.000</dipoleMoment>
  812. <polarizability units="A3">0.000</polarizability>
  813. <rotRelax>1.000</rotRelax>
  814. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  815. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  816. </transport>
  817. </species>
  818. <!-- species IC3H7 -->
  819. <species name="IC3H7">
  820. <atomArray>C:3 H:7 </atomArray>
  821. <note>8/12/15</note>
  822. <thermo>
  823. <NASA Tmin="298.0" Tmax="1000.0" P0="100000.0">
  824. <floatArray size="7" name="coeffs">
  825. -8.974671370E-01, 4.157440220E-02, -4.947783490E-05, 4.564936550E-08,
  826. -1.790854370E-11, 9.939504070E+03, 2.926417580E+01</floatArray>
  827. </NASA>
  828. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  829. <floatArray size="7" name="coeffs">
  830. 6.707755490E+00, 1.740480760E-02, -6.076159260E-06, 9.600843510E-10,
  831. -5.656564900E-14, 7.553778210E+03, -1.036865160E+01</floatArray>
  832. </NASA>
  833. </thermo>
  834. <transport model="gas_transport">
  835. <string title="geometry">nonlinear</string>
  836. <LJ_welldepth units="K">303.400</LJ_welldepth>
  837. <LJ_diameter units="A">4.810</LJ_diameter>
  838. <dipoleMoment units="Debye">0.000</dipoleMoment>
  839. <polarizability units="A3">0.000</polarizability>
  840. <rotRelax>1.000</rotRelax>
  841. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  842. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  843. </transport>
  844. </species>
  845. <!-- species C3H6 -->
  846. <species name="C3H6">
  847. <atomArray>C:3 H:6 </atomArray>
  848. <note>8/12/15</note>
  849. <thermo>
  850. <NASA Tmin="298.0" Tmax="1000.0" P0="100000.0">
  851. <floatArray size="7" name="coeffs">
  852. -1.546067370E+00, 4.365531280E-02, -5.613924170E-05, 4.984219270E-08,
  853. -1.847989230E-11, 2.070562330E+03, 2.992324950E+01</floatArray>
  854. </NASA>
  855. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  856. <floatArray size="7" name="coeffs">
  857. 6.590323040E+00, 1.525928660E-02, -5.303694410E-06, 8.355108880E-10,
  858. -4.912155490E-14, -2.474811130E+02, -1.157482380E+01</floatArray>
  859. </NASA>
  860. </thermo>
  861. <transport model="gas_transport">
  862. <string title="geometry">nonlinear</string>
  863. <LJ_welldepth units="K">307.800</LJ_welldepth>
  864. <LJ_diameter units="A">4.140</LJ_diameter>
  865. <dipoleMoment units="Debye">0.000</dipoleMoment>
  866. <polarizability units="A3">0.000</polarizability>
  867. <rotRelax>1.000</rotRelax>
  868. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  869. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  870. </transport>
  871. </species>
  872. <!-- species C3H5-A -->
  873. <species name="C3H5-A">
  874. <atomArray>C:3 H:5 </atomArray>
  875. <note>8/12/15</note>
  876. <thermo>
  877. <NASA Tmin="298.0" Tmax="1000.0" P0="100000.0">
  878. <floatArray size="7" name="coeffs">
  879. -3.328994420E+00, 5.384234690E-02, -7.655007520E-05, 6.355122850E-08,
  880. -2.142830030E-11, 2.034206280E+04, 3.680383620E+01</floatArray>
  881. </NASA>
  882. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  883. <floatArray size="7" name="coeffs">
  884. 7.376040970E+00, 1.234497820E-02, -4.264638820E-06, 6.690458350E-10,
  885. -3.922025540E-14, 1.773329600E+04, -1.617582040E+01</floatArray>
  886. </NASA>
  887. </thermo>
  888. <transport model="gas_transport">
  889. <string title="geometry">nonlinear</string>
  890. <LJ_welldepth units="K">316.000</LJ_welldepth>
  891. <LJ_diameter units="A">4.220</LJ_diameter>
  892. <dipoleMoment units="Debye">0.000</dipoleMoment>
  893. <polarizability units="A3">0.000</polarizability>
  894. <rotRelax>1.000</rotRelax>
  895. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  896. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  897. </transport>
  898. </species>
  899. <!-- species C4H8-1 -->
  900. <species name="C4H8-1">
  901. <atomArray>C:4 H:8 </atomArray>
  902. <thermo>
  903. <NASA Tmin="300.0" Tmax="1388.0" P0="100000.0">
  904. <floatArray size="7" name="coeffs">
  905. 1.625995560E-01, 4.010527460E-02, -2.180385920E-05, 5.470707270E-09,
  906. -4.540733150E-13, -1.654026010E+03, 2.481692580E+01</floatArray>
  907. </NASA>
  908. <NASA Tmin="1388.0" Tmax="5000.0" P0="100000.0">
  909. <floatArray size="7" name="coeffs">
  910. 1.101892950E+01, 1.827141770E-02, -6.218019070E-06, 9.620386110E-10,
  911. -5.567913410E-14, -5.809988180E+03, -3.479422870E+01</floatArray>
  912. </NASA>
  913. </thermo>
  914. <transport model="gas_transport">
  915. <string title="geometry">nonlinear</string>
  916. <LJ_welldepth units="K">355.000</LJ_welldepth>
  917. <LJ_diameter units="A">4.650</LJ_diameter>
  918. <dipoleMoment units="Debye">0.000</dipoleMoment>
  919. <polarizability units="A3">0.000</polarizability>
  920. <rotRelax>1.000</rotRelax>
  921. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  922. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  923. </transport>
  924. </species>
  925. <!-- species NC7H16 -->
  926. <species name="NC7H16">
  927. <atomArray>C:7 H:16 </atomArray>
  928. <thermo>
  929. <NASA Tmin="300.0" Tmax="1395.0" P0="100000.0">
  930. <floatArray size="7" name="coeffs">
  931. -9.084073230E-01, 8.527535300E-02, -5.256686710E-05, 1.629542500E-08,
  932. -2.010501300E-12, -2.574348080E+04, 3.382956110E+01</floatArray>
  933. </NASA>
  934. <NASA Tmin="1395.0" Tmax="5000.0" P0="100000.0">
  935. <floatArray size="7" name="coeffs">
  936. 2.250123140E+01, 3.461224470E-02, -1.180439820E-05, 1.828945000E-09,
  937. -1.059556780E-13, -3.430622390E+04, -9.337118180E+01</floatArray>
  938. </NASA>
  939. </thermo>
  940. <transport model="gas_transport">
  941. <string title="geometry">nonlinear</string>
  942. <LJ_welldepth units="K">459.600</LJ_welldepth>
  943. <LJ_diameter units="A">6.253</LJ_diameter>
  944. <dipoleMoment units="Debye">0.000</dipoleMoment>
  945. <polarizability units="A3">0.000</polarizability>
  946. <rotRelax>1.000</rotRelax>
  947. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  948. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  949. </transport>
  950. </species>
  951. <!-- species NC7H15 -->
  952. <species name="NC7H15">
  953. <atomArray>C:7 H:15 </atomArray>
  954. <thermo>
  955. <NASA Tmin="300.0" Tmax="1396.0" P0="100000.0">
  956. <floatArray size="7" name="coeffs">
  957. 3.970359780E-01, 7.415113740E-02, -3.832357780E-05, 7.740768420E-09,
  958. -1.218467050E-13, -2.612706610E+03, 3.198055160E+01</floatArray>
  959. </NASA>
  960. <NASA Tmin="1396.0" Tmax="5000.0" P0="100000.0">
  961. <floatArray size="7" name="coeffs">
  962. 2.141742240E+01, 3.283920730E-02, -1.116281880E-05, 1.725851550E-09,
  963. -9.983901420E-14, -1.064554670E+04, -8.359624650E+01</floatArray>
  964. </NASA>
  965. </thermo>
  966. <transport model="gas_transport">
  967. <string title="geometry">nonlinear</string>
  968. <LJ_welldepth units="K">437.300</LJ_welldepth>
  969. <LJ_diameter units="A">6.168</LJ_diameter>
  970. <dipoleMoment units="Debye">0.000</dipoleMoment>
  971. <polarizability units="A3">0.000</polarizability>
  972. <rotRelax>1.000</rotRelax>
  973. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  974. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  975. </transport>
  976. </species>
  977. <!-- species NC7H14 -->
  978. <species name="NC7H14">
  979. <atomArray>C:7 H:14 </atomArray>
  980. <note>7/19/0THERM</note>
  981. <thermo>
  982. <NASA Tmin="300.0" Tmax="1390.0" P0="100000.0">
  983. <floatArray size="7" name="coeffs">
  984. -1.165332790E+00, 7.904398060E-02, -4.961016660E-05, 1.585690090E-08,
  985. -2.053464330E-12, -1.173623590E+04, 3.598710700E+01</floatArray>
  986. </NASA>
  987. <NASA Tmin="1390.0" Tmax="5000.0" P0="100000.0">
  988. <floatArray size="7" name="coeffs">
  989. 2.061920470E+01, 3.148529910E-02, -1.071620570E-05, 1.658276620E-09,
  990. -9.599117850E-14, -1.967131620E+04, -8.225193870E+01</floatArray>
  991. </NASA>
  992. </thermo>
  993. <transport model="gas_transport">
  994. <string title="geometry">nonlinear</string>
  995. <LJ_welldepth units="K">457.800</LJ_welldepth>
  996. <LJ_diameter units="A">6.173</LJ_diameter>
  997. <dipoleMoment units="Debye">0.300</dipoleMoment>
  998. <polarizability units="A3">0.000</polarizability>
  999. <rotRelax>1.000</rotRelax>
  1000. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1001. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1002. </transport>
  1003. </species>
  1004. <!-- species NC7H15OO -->
  1005. <species name="NC7H15OO">
  1006. <atomArray>C:7 H:15 O:2 </atomArray>
  1007. <thermo>
  1008. <NASA Tmin="300.0" Tmax="1399.0" P0="100000.0">
  1009. <floatArray size="7" name="coeffs">
  1010. 1.201982600E+00, 9.338363460E-02, -6.508458520E-05, 2.351525890E-08,
  1011. -3.475955470E-12, -2.133158510E+04, 2.851954390E+01</floatArray>
  1012. </NASA>
  1013. <NASA Tmin="1399.0" Tmax="5000.0" P0="100000.0">
  1014. <floatArray size="7" name="coeffs">
  1015. 2.726448430E+01, 3.269456560E-02, -1.114501700E-05, 1.726329150E-09,
  1016. -9.999595300E-14, -3.038578090E+04, -1.114918920E+02</floatArray>
  1017. </NASA>
  1018. </thermo>
  1019. <transport model="gas_transport">
  1020. <string title="geometry">nonlinear</string>
  1021. <LJ_welldepth units="K">561.000</LJ_welldepth>
  1022. <LJ_diameter units="A">6.317</LJ_diameter>
  1023. <dipoleMoment units="Debye">1.700</dipoleMoment>
  1024. <polarizability units="A3">0.000</polarizability>
  1025. <rotRelax>1.000</rotRelax>
  1026. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1027. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1028. </transport>
  1029. </species>
  1030. <!-- species NC7H14OOH -->
  1031. <species name="NC7H14OOH">
  1032. <atomArray>C:7 H:15 O:2 </atomArray>
  1033. <thermo>
  1034. <NASA Tmin="300.0" Tmax="1400.0" P0="100000.0">
  1035. <floatArray size="7" name="coeffs">
  1036. 1.283569070E+00, 9.449556670E-02, -6.719109820E-05, 2.468305520E-08,
  1037. -3.696446050E-12, -1.342214070E+04, 2.983007130E+01</floatArray>
  1038. </NASA>
  1039. <NASA Tmin="1400.0" Tmax="5000.0" P0="100000.0">
  1040. <floatArray size="7" name="coeffs">
  1041. 2.797889380E+01, 3.173409510E-02, -1.083005530E-05, 1.678920630E-09,
  1042. -9.730814040E-14, -2.261915500E+04, -1.133401930E+02</floatArray>
  1043. </NASA>
  1044. </thermo>
  1045. <transport model="gas_transport">
  1046. <string title="geometry">nonlinear</string>
  1047. <LJ_welldepth units="K">561.000</LJ_welldepth>
  1048. <LJ_diameter units="A">6.317</LJ_diameter>
  1049. <dipoleMoment units="Debye">1.700</dipoleMoment>
  1050. <polarizability units="A3">0.000</polarizability>
  1051. <rotRelax>1.000</rotRelax>
  1052. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1053. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1054. </transport>
  1055. </species>
  1056. <!-- species OONC7H14OOH -->
  1057. <species name="OONC7H14OOH">
  1058. <atomArray>C:7 H:15 O:4 </atomArray>
  1059. <thermo>
  1060. <NASA Tmin="300.0" Tmax="1394.0" P0="100000.0">
  1061. <floatArray size="7" name="coeffs">
  1062. 2.320430860E+00, 1.020803590E-01, -6.806658860E-05, 2.173538940E-08,
  1063. -2.611499600E-12, -3.138801600E+04, 2.902632180E+01</floatArray>
  1064. </NASA>
  1065. <NASA Tmin="1394.0" Tmax="5000.0" P0="100000.0">
  1066. <floatArray size="7" name="coeffs">
  1067. 3.394610150E+01, 3.203481430E-02, -1.109362680E-05, 1.737151550E-09,
  1068. -1.014042530E-13, -4.262427230E+04, -1.419659540E+02</floatArray>
  1069. </NASA>
  1070. </thermo>
  1071. <transport model="gas_transport">
  1072. <string title="geometry">nonlinear</string>
  1073. <LJ_welldepth units="K">677.149</LJ_welldepth>
  1074. <LJ_diameter units="A">6.436</LJ_diameter>
  1075. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1076. <polarizability units="A3">0.000</polarizability>
  1077. <rotRelax>0.000</rotRelax>
  1078. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1079. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1080. </transport>
  1081. </species>
  1082. <!-- species NC7KET -->
  1083. <species name="NC7KET">
  1084. <atomArray>C:7 H:14 O:3 </atomArray>
  1085. <thermo>
  1086. <NASA Tmin="300.0" Tmax="1387.0" P0="100000.0">
  1087. <floatArray size="7" name="coeffs">
  1088. -4.648856800E-01, 1.033571790E-01, -7.611398230E-05, 2.787515650E-08,
  1089. -4.037306930E-12, -4.996585960E+04, 3.949186040E+01</floatArray>
  1090. </NASA>
  1091. <NASA Tmin="1387.0" Tmax="5000.0" P0="100000.0">
  1092. <floatArray size="7" name="coeffs">
  1093. 3.136549460E+01, 2.838253700E-02, -9.597636550E-06, 1.480802430E-09,
  1094. -8.560699680E-14, -6.079507430E+04, -1.309693870E+02</floatArray>
  1095. </NASA>
  1096. </thermo>
  1097. <transport model="gas_transport">
  1098. <string title="geometry">nonlinear</string>
  1099. <LJ_welldepth units="K">581.300</LJ_welldepth>
  1100. <LJ_diameter units="A">6.506</LJ_diameter>
  1101. <dipoleMoment units="Debye">2.000</dipoleMoment>
  1102. <polarizability units="A3">0.000</polarizability>
  1103. <rotRelax>1.000</rotRelax>
  1104. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1105. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1106. </transport>
  1107. </species>
  1108. <!-- species NC5H11CO -->
  1109. <species name="NC5H11CO">
  1110. <atomArray>C:6 H:11 O:1 </atomArray>
  1111. <thermo>
  1112. <NASA Tmin="300.0" Tmax="1387.0" P0="100000.0">
  1113. <floatArray size="7" name="coeffs">
  1114. 2.038996940E+00, 5.978344970E-02, -3.084872560E-05, 5.756992350E-09,
  1115. 8.354772710E-14, -1.450876420E+04, 2.303580580E+01</floatArray>
  1116. </NASA>
  1117. <NASA Tmin="1387.0" Tmax="5000.0" P0="100000.0">
  1118. <floatArray size="7" name="coeffs">
  1119. 2.007125330E+01, 2.471090290E-02, -8.469378820E-06, 1.316981540E-09,
  1120. -7.650122140E-14, -2.141615470E+04, -7.620933480E+01</floatArray>
  1121. </NASA>
  1122. </thermo>
  1123. <transport model="gas_transport">
  1124. <string title="geometry">nonlinear</string>
  1125. <LJ_welldepth units="K">498.600</LJ_welldepth>
  1126. <LJ_diameter units="A">6.009</LJ_diameter>
  1127. <dipoleMoment units="Debye">2.000</dipoleMoment>
  1128. <polarizability units="A3">0.000</polarizability>
  1129. <rotRelax>1.000</rotRelax>
  1130. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1131. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1132. </transport>
  1133. </species>
  1134. <!-- species IC8H18 -->
  1135. <species name="IC8H18">
  1136. <atomArray>C:8 H:18 </atomArray>
  1137. <note>4/9/16</note>
  1138. <thermo>
  1139. <NASA Tmin="300.0" Tmax="1375.0" P0="100000.0">
  1140. <floatArray size="7" name="coeffs">
  1141. -2.320103000E+00, 9.944218270E-02, -5.506466250E-05, 1.245242690E-08,
  1142. -5.630668000E-13, -3.000983870E+04, 3.700600080E+01</floatArray>
  1143. </NASA>
  1144. <NASA Tmin="1375.0" Tmax="5000.0" P0="100000.0">
  1145. <floatArray size="7" name="coeffs">
  1146. 2.898367670E+01, 3.735591230E-02, -1.298977150E-05, 2.039739910E-09,
  1147. -1.192999760E-13, -4.195230720E+04, -1.349805370E+02</floatArray>
  1148. </NASA>
  1149. </thermo>
  1150. <transport model="gas_transport">
  1151. <string title="geometry">nonlinear</string>
  1152. <LJ_welldepth units="K">458.500</LJ_welldepth>
  1153. <LJ_diameter units="A">6.414</LJ_diameter>
  1154. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1155. <polarizability units="A3">0.000</polarizability>
  1156. <rotRelax>1.000</rotRelax>
  1157. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1158. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1159. </transport>
  1160. </species>
  1161. <!-- species C8H17 -->
  1162. <species name="C8H17">
  1163. <atomArray>C:8 H:17 </atomArray>
  1164. <note>4/17/16THERM</note>
  1165. <thermo>
  1166. <NASA Tmin="300.0" Tmax="1375.0" P0="100000.0">
  1167. <floatArray size="7" name="coeffs">
  1168. -1.981001910E+00, 9.608145880E-02, -5.409791090E-05, 1.266000480E-08,
  1169. -6.775743730E-13, -5.687626860E+03, 3.879935470E+01</floatArray>
  1170. </NASA>
  1171. <NASA Tmin="1375.0" Tmax="5000.0" P0="100000.0">
  1172. <floatArray size="7" name="coeffs">
  1173. 2.843563080E+01, 3.526917270E-02, -1.226931070E-05, 1.927235700E-09,
  1174. -1.127480130E-13, -1.723412990E+04, -1.281261980E+02</floatArray>
  1175. </NASA>
  1176. </thermo>
  1177. <transport model="gas_transport">
  1178. <string title="geometry">nonlinear</string>
  1179. <LJ_welldepth units="K">458.500</LJ_welldepth>
  1180. <LJ_diameter units="A">6.414</LJ_diameter>
  1181. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1182. <polarizability units="A3">0.000</polarizability>
  1183. <rotRelax>1.000</rotRelax>
  1184. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1185. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1186. </transport>
  1187. </species>
  1188. <!-- species C8H16 -->
  1189. <species name="C8H16">
  1190. <atomArray>C:8 H:16 </atomArray>
  1191. <note>4/24/16THERM</note>
  1192. <thermo>
  1193. <NASA Tmin="300.0" Tmax="1397.0" P0="100000.0">
  1194. <floatArray size="7" name="coeffs">
  1195. -2.769186910E+00, 9.939907010E-02, -6.839067340E-05, 2.383960650E-08,
  1196. -3.316396510E-12, -1.642571060E+04, 3.889703530E+01</floatArray>
  1197. </NASA>
  1198. <NASA Tmin="1397.0" Tmax="5000.0" P0="100000.0">
  1199. <floatArray size="7" name="coeffs">
  1200. 2.567050290E+01, 3.368559560E-02, -1.132664910E-05, 1.739071700E-09,
  1201. -1.001394650E-13, -2.627084230E+04, -1.139247010E+02</floatArray>
  1202. </NASA>
  1203. </thermo>
  1204. <transport model="gas_transport">
  1205. <string title="geometry">nonlinear</string>
  1206. <LJ_welldepth units="K">485.600</LJ_welldepth>
  1207. <LJ_diameter units="A">6.440</LJ_diameter>
  1208. <dipoleMoment units="Debye">0.300</dipoleMoment>
  1209. <polarizability units="A3">0.000</polarizability>
  1210. <rotRelax>1.000</rotRelax>
  1211. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1212. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1213. </transport>
  1214. </species>
  1215. <!-- species C8H17O2 -->
  1216. <species name="C8H17O2">
  1217. <atomArray>C:8 H:17 O:2 </atomArray>
  1218. <note>4/11/16</note>
  1219. <thermo>
  1220. <NASA Tmin="300.0" Tmax="1376.0" P0="100000.0">
  1221. <floatArray size="7" name="coeffs">
  1222. -2.176573270E-01, 1.041715530E-01, -6.119386870E-05, 1.560063040E-08,
  1223. -1.168395820E-12, -2.422595050E+04, 3.404403510E+01</floatArray>
  1224. </NASA>
  1225. <NASA Tmin="1376.0" Tmax="5000.0" P0="100000.0">
  1226. <floatArray size="7" name="coeffs">
  1227. 3.340982920E+01, 3.594203580E-02, -1.264563800E-05, 2.001016900E-09,
  1228. -1.176532240E-13, -3.691436820E+04, -1.501872730E+02</floatArray>
  1229. </NASA>
  1230. </thermo>
  1231. <transport model="gas_transport">
  1232. <string title="geometry">nonlinear</string>
  1233. <LJ_welldepth units="K">581.300</LJ_welldepth>
  1234. <LJ_diameter units="A">6.506</LJ_diameter>
  1235. <dipoleMoment units="Debye">2.000</dipoleMoment>
  1236. <polarizability units="A3">0.000</polarizability>
  1237. <rotRelax>1.000</rotRelax>
  1238. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1239. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1240. </transport>
  1241. </species>
  1242. <!-- species C8H16OOH -->
  1243. <species name="C8H16OOH">
  1244. <atomArray>C:8 H:17 O:2 </atomArray>
  1245. <note>16THERM</note>
  1246. <thermo>
  1247. <NASA Tmin="300.0" Tmax="1379.0" P0="100000.0">
  1248. <floatArray size="7" name="coeffs">
  1249. -8.483796680E-01, 1.077440520E-01, -6.714595440E-05, 1.929966080E-08,
  1250. -1.956342860E-12, -1.656170810E+04, 3.940280410E+01</floatArray>
  1251. </NASA>
  1252. <NASA Tmin="1379.0" Tmax="5000.0" P0="100000.0">
  1253. <floatArray size="7" name="coeffs">
  1254. 3.341131200E+01, 3.564134070E-02, -1.247533510E-05, 1.967475080E-09,
  1255. -1.154178760E-13, -2.920455540E+04, -1.473305940E+02</floatArray>
  1256. </NASA>
  1257. </thermo>
  1258. <transport model="gas_transport">
  1259. <string title="geometry">nonlinear</string>
  1260. <LJ_welldepth units="K">581.300</LJ_welldepth>
  1261. <LJ_diameter units="A">6.506</LJ_diameter>
  1262. <dipoleMoment units="Debye">2.000</dipoleMoment>
  1263. <polarizability units="A3">0.000</polarizability>
  1264. <rotRelax>1.000</rotRelax>
  1265. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1266. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1267. </transport>
  1268. </species>
  1269. <!-- species C8H16OOH-O2 -->
  1270. <species name="C8H16OOH-O2">
  1271. <atomArray>C:8 H:17 O:4 </atomArray>
  1272. <note>16THERM</note>
  1273. <thermo>
  1274. <NASA Tmin="300.0" Tmax="1378.0" P0="100000.0">
  1275. <floatArray size="7" name="coeffs">
  1276. 9.745249530E-01, 1.154498030E-01, -7.352829350E-05, 2.168126460E-08,
  1277. -2.301175460E-12, -3.435106880E+04, 3.439565980E+01</floatArray>
  1278. </NASA>
  1279. <NASA Tmin="1378.0" Tmax="5000.0" P0="100000.0">
  1280. <floatArray size="7" name="coeffs">
  1281. 3.848212940E+01, 3.609724990E-02, -1.274917450E-05, 2.022549800E-09,
  1282. -1.191295550E-13, -4.815595710E+04, -1.699025510E+02</floatArray>
  1283. </NASA>
  1284. </thermo>
  1285. <transport model="gas_transport">
  1286. <string title="geometry">nonlinear</string>
  1287. <LJ_welldepth units="K">581.300</LJ_welldepth>
  1288. <LJ_diameter units="A">6.506</LJ_diameter>
  1289. <dipoleMoment units="Debye">2.000</dipoleMoment>
  1290. <polarizability units="A3">0.000</polarizability>
  1291. <rotRelax>1.000</rotRelax>
  1292. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1293. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1294. </transport>
  1295. </species>
  1296. <!-- species IC8KET -->
  1297. <species name="IC8KET">
  1298. <atomArray>C:8 H:16 O:3 </atomArray>
  1299. <note>4/23/16THERM</note>
  1300. <thermo>
  1301. <NASA Tmin="300.0" Tmax="1397.0" P0="100000.0">
  1302. <floatArray size="7" name="coeffs">
  1303. -1.586744510E-01, 1.118938280E-01, -8.313046020E-05, 3.245339050E-08,
  1304. -5.220318420E-12, -5.164126020E+04, 3.719692820E+01</floatArray>
  1305. </NASA>
  1306. <NASA Tmin="1397.0" Tmax="5000.0" P0="100000.0">
  1307. <floatArray size="7" name="coeffs">
  1308. 3.110218570E+01, 3.645901700E-02, -1.249431760E-05, 1.942237670E-09,
  1309. -1.127820390E-13, -6.227987800E+04, -1.298762850E+02</floatArray>
  1310. </NASA>
  1311. </thermo>
  1312. <transport model="gas_transport">
  1313. <string title="geometry">nonlinear</string>
  1314. <LJ_welldepth units="K">581.300</LJ_welldepth>
  1315. <LJ_diameter units="A">6.506</LJ_diameter>
  1316. <dipoleMoment units="Debye">2.000</dipoleMoment>
  1317. <polarizability units="A3">0.000</polarizability>
  1318. <rotRelax>1.000</rotRelax>
  1319. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1320. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1321. </transport>
  1322. </species>
  1323. <!-- species C6H5CH3 -->
  1324. <species name="C6H5CH3">
  1325. <atomArray>C:7 H:8 </atomArray>
  1326. <note>l6/87</note>
  1327. <thermo>
  1328. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1329. <floatArray size="7" name="coeffs">
  1330. -2.433953380E+00, 5.526653860E-02, -1.430125150E-05, -1.342114030E-08,
  1331. 6.316476380E-12, 4.433347510E+03, 3.664319880E+01</floatArray>
  1332. </NASA>
  1333. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1334. <floatArray size="7" name="coeffs">
  1335. 1.294003400E+01, 2.669128700E-02, -9.683850500E-06, 1.573862900E-09,
  1336. -9.466360100E-14, -6.586705530E+02, -4.668554200E+01</floatArray>
  1337. </NASA>
  1338. </thermo>
  1339. <transport model="gas_transport">
  1340. <string title="geometry">nonlinear</string>
  1341. <LJ_welldepth units="K">495.300</LJ_welldepth>
  1342. <LJ_diameter units="A">5.680</LJ_diameter>
  1343. <dipoleMoment units="Debye">0.375</dipoleMoment>
  1344. <polarizability units="A3">12.300</polarizability>
  1345. <rotRelax>1.000</rotRelax>
  1346. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1347. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1348. </transport>
  1349. </species>
  1350. <!-- species C6H5CH2 -->
  1351. <species name="C6H5CH2">
  1352. <atomArray>C:7 H:7 </atomArray>
  1353. <note>iu3/03</note>
  1354. <thermo>
  1355. <NASA Tmin="250.0" Tmax="1000.0" P0="100000.0">
  1356. <floatArray size="7" name="coeffs">
  1357. -5.828267860E+00, 8.661265520E-02, -9.210762880E-05, 6.010752770E-08,
  1358. -1.820427790E-11, 2.360908460E+04, 4.925941760E+01</floatArray>
  1359. </NASA>
  1360. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1361. <floatArray size="7" name="coeffs">
  1362. 1.472305200E+01, 2.303424400E-02, -8.484735900E-06, 1.391696200E-09,
  1363. -8.424796700E-14, 1.802762460E+04, -5.589516950E+01</floatArray>
  1364. </NASA>
  1365. </thermo>
  1366. <transport model="gas_transport">
  1367. <string title="geometry">nonlinear</string>
  1368. <LJ_welldepth units="K">495.300</LJ_welldepth>
  1369. <LJ_diameter units="A">5.680</LJ_diameter>
  1370. <dipoleMoment units="Debye">0.375</dipoleMoment>
  1371. <polarizability units="A3">12.300</polarizability>
  1372. <rotRelax>1.000</rotRelax>
  1373. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1374. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1375. </transport>
  1376. </species>
  1377. <!-- species C6H5CHO -->
  1378. <species name="C6H5CHO">
  1379. <atomArray>C:7 H:6 O:1 </atomArray>
  1380. <note>5/16/90THERM</note>
  1381. <thermo>
  1382. <NASA Tmin="300.0" Tmax="1386.0" P0="100000.0">
  1383. <floatArray size="7" name="coeffs">
  1384. -2.603533450E+00, 6.455218100E-02, -4.652254810E-05, 1.750209230E-08,
  1385. -2.859025170E-12, -6.093499660E+03, 3.951978740E+01</floatArray>
  1386. </NASA>
  1387. <NASA Tmin="1386.0" Tmax="5000.0" P0="100000.0">
  1388. <floatArray size="7" name="coeffs">
  1389. 1.740248930E+01, 1.895083170E-02, -6.586943070E-06, 1.034130460E-09,
  1390. -6.047931550E-14, -1.313479230E+04, -6.832842240E+01</floatArray>
  1391. </NASA>
  1392. </thermo>
  1393. <transport model="gas_transport">
  1394. <string title="geometry">nonlinear</string>
  1395. <LJ_welldepth units="K">622.400</LJ_welldepth>
  1396. <LJ_diameter units="A">5.530</LJ_diameter>
  1397. <dipoleMoment units="Debye">3.000</dipoleMoment>
  1398. <polarizability units="A3">12.300</polarizability>
  1399. <rotRelax>1.000</rotRelax>
  1400. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1401. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1402. </transport>
  1403. </species>
  1404. <!-- species C6H5 -->
  1405. <species name="C6H5">
  1406. <atomArray>C:6 H:5 </atomArray>
  1407. <note>T04/02</note>
  1408. <thermo>
  1409. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1410. <floatArray size="7" name="coeffs">
  1411. -3.070540640E+00, 4.823581780E-02, -2.226153840E-05, -4.121532840E-09,
  1412. 4.053262970E-12, 3.983604560E+04, 3.853904460E+01</floatArray>
  1413. </NASA>
  1414. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1415. <floatArray size="7" name="coeffs">
  1416. 1.084447620E+01, 1.732124730E-02, -6.292332490E-06, 1.023699610E-09,
  1417. -6.162168280E-14, 3.559191420E+04, -3.533887510E+01</floatArray>
  1418. </NASA>
  1419. </thermo>
  1420. <transport model="gas_transport">
  1421. <string title="geometry">nonlinear</string>
  1422. <LJ_welldepth units="K">412.300</LJ_welldepth>
  1423. <LJ_diameter units="A">5.349</LJ_diameter>
  1424. <dipoleMoment units="Debye">0.300</dipoleMoment>
  1425. <polarizability units="A3">10.320</polarizability>
  1426. <rotRelax>1.000</rotRelax>
  1427. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1428. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1429. </transport>
  1430. </species>
  1431. <!-- species C6H6 -->
  1432. <species name="C6H6">
  1433. <atomArray>C:6 H:6 </atomArray>
  1434. <note>G6/01</note>
  1435. <thermo>
  1436. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1437. <floatArray size="7" name="coeffs">
  1438. -3.095521550E+00, 4.896675720E-02, -1.531209460E-05, -1.123685220E-08,
  1439. 6.104484050E-12, 8.869812570E+03, 3.617939470E+01</floatArray>
  1440. </NASA>
  1441. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1442. <floatArray size="7" name="coeffs">
  1443. 1.108095760E+01, 2.071767460E-02, -7.521459910E-06, 1.223209840E-09,
  1444. -7.360912790E-14, 4.341599660E+03, -4.000331930E+01</floatArray>
  1445. </NASA>
  1446. </thermo>
  1447. <transport model="gas_transport">
  1448. <string title="geometry">nonlinear</string>
  1449. <LJ_welldepth units="K">412.300</LJ_welldepth>
  1450. <LJ_diameter units="A">5.349</LJ_diameter>
  1451. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1452. <polarizability units="A3">10.320</polarizability>
  1453. <rotRelax>1.000</rotRelax>
  1454. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1455. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1456. </transport>
  1457. </species>
  1458. <!-- species C6H5CO -->
  1459. <species name="C6H5CO">
  1460. <atomArray>C:7 H:5 O:1 </atomArray>
  1461. <thermo>
  1462. <NASA Tmin="300.0" Tmax="1396.0" P0="100000.0">
  1463. <floatArray size="7" name="coeffs">
  1464. -1.997603080E+00, 6.735022330E-02, -5.836268020E-05, 2.663873030E-08,
  1465. -5.068050170E-12, 1.024168000E+04, 3.486786200E+01</floatArray>
  1466. </NASA>
  1467. <NASA Tmin="1396.0" Tmax="5000.0" P0="100000.0">
  1468. <floatArray size="7" name="coeffs">
  1469. 1.795874710E+01, 1.582184950E-02, -5.481548540E-06, 8.587093390E-10,
  1470. -5.014352990E-14, 3.793618590E+03, -7.062333640E+01</floatArray>
  1471. </NASA>
  1472. </thermo>
  1473. <transport model="gas_transport">
  1474. <string title="geometry">nonlinear</string>
  1475. <LJ_welldepth units="K">622.400</LJ_welldepth>
  1476. <LJ_diameter units="A">5.530</LJ_diameter>
  1477. <dipoleMoment units="Debye">2.000</dipoleMoment>
  1478. <polarizability units="A3">12.300</polarizability>
  1479. <rotRelax>1.000</rotRelax>
  1480. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1481. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1482. </transport>
  1483. </species>
  1484. <!-- species C6H5O -->
  1485. <species name="C6H5O">
  1486. <atomArray>C:6 H:5 O:1 </atomArray>
  1487. <note>T05/02</note>
  1488. <thermo>
  1489. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1490. <floatArray size="7" name="coeffs">
  1491. -3.203615010E+00, 6.450731240E-02, -5.453870620E-05, 2.399008720E-08,
  1492. -4.946492430E-12, 5.019858860E+03, 3.875263940E+01</floatArray>
  1493. </NASA>
  1494. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1495. <floatArray size="7" name="coeffs">
  1496. 1.372217200E+01, 1.746887710E-02, -6.355045200E-06, 1.034923080E-09,
  1497. -6.234105040E-14, 3.140299180E+02, -4.878926680E+01</floatArray>
  1498. </NASA>
  1499. </thermo>
  1500. <transport model="gas_transport">
  1501. <string title="geometry">nonlinear</string>
  1502. <LJ_welldepth units="K">450.000</LJ_welldepth>
  1503. <LJ_diameter units="A">5.500</LJ_diameter>
  1504. <dipoleMoment units="Debye">0.700</dipoleMoment>
  1505. <polarizability units="A3">10.320</polarizability>
  1506. <rotRelax>1.000</rotRelax>
  1507. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1508. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1509. </transport>
  1510. </species>
  1511. <!-- species C5H5 -->
  1512. <species name="C5H5">
  1513. <atomArray>C:5 H:5 </atomArray>
  1514. <note>TAK0505</note>
  1515. <thermo>
  1516. <NASA Tmin="298.15" Tmax="969.35" P0="100000.0">
  1517. <floatArray size="7" name="coeffs">
  1518. -3.975553770E+00, 7.413709310E-02, -1.118033280E-04, 9.046285940E-08,
  1519. -2.809996780E-11, 3.017694040E+04, 3.671536050E+01</floatArray>
  1520. </NASA>
  1521. <NASA Tmin="969.35" Tmax="3500.0" P0="100000.0">
  1522. <floatArray size="7" name="coeffs">
  1523. 1.336757150E+00, 3.247939120E-02, -1.675877740E-05, 4.035141370E-09,
  1524. -3.707390360E-13, 3.007305250E+04, 1.603158060E+01</floatArray>
  1525. </NASA>
  1526. </thermo>
  1527. <transport model="gas_transport">
  1528. <string title="geometry">nonlinear</string>
  1529. <LJ_welldepth units="K">408.000</LJ_welldepth>
  1530. <LJ_diameter units="A">5.200</LJ_diameter>
  1531. <dipoleMoment units="Debye">0.419</dipoleMoment>
  1532. <polarizability units="A3">8.000</polarizability>
  1533. <rotRelax>1.000</rotRelax>
  1534. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1535. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1536. </transport>
  1537. </species>
  1538. <!-- species C4H5-N -->
  1539. <species name="C4H5-N">
  1540. <atomArray>C:4 H:5 </atomArray>
  1541. <note>H6W/94</note>
  1542. <thermo>
  1543. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  1544. <floatArray size="7" name="coeffs">
  1545. -6.575907030E-01, 4.653798680E-02, -5.285747430E-05, 3.696273580E-08,
  1546. -1.131200660E-11, 4.150411900E+04, 2.687533590E+01</floatArray>
  1547. </NASA>
  1548. <NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
  1549. <floatArray size="7" name="coeffs">
  1550. 9.850197800E+00, 1.077900800E-02, -1.367212500E-06, -7.720053500E-10,
  1551. 1.836631400E-13, 3.884695060E+04, -2.599171810E+01</floatArray>
  1552. </NASA>
  1553. </thermo>
  1554. <transport model="gas_transport">
  1555. <string title="geometry">nonlinear</string>
  1556. <LJ_welldepth units="K">329.000</LJ_welldepth>
  1557. <LJ_diameter units="A">5.100</LJ_diameter>
  1558. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1559. <polarizability units="A3">0.000</polarizability>
  1560. <rotRelax>1.000</rotRelax>
  1561. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1562. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1563. </transport>
  1564. </species>
  1565. <!-- species C2H5OH -->
  1566. <species name="C2H5OH">
  1567. <atomArray>C:2 H:6 O:1 </atomArray>
  1568. <note>l8/88</note>
  1569. <thermo>
  1570. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1571. <floatArray size="7" name="coeffs">
  1572. 4.858695700E+00, -3.740172600E-03, 6.955537800E-05, -8.865479600E-08,
  1573. 3.516883500E-11, -2.999613200E+04, 4.801854500E+00</floatArray>
  1574. </NASA>
  1575. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1576. <floatArray size="7" name="coeffs">
  1577. 6.562436500E+00, 1.520422200E-02, -5.389679500E-06, 8.622501100E-10,
  1578. -5.128978700E-14, -3.152562100E+04, -9.473020200E+00</floatArray>
  1579. </NASA>
  1580. </thermo>
  1581. <transport model="gas_transport">
  1582. <string title="geometry">nonlinear</string>
  1583. <LJ_welldepth units="K">470.600</LJ_welldepth>
  1584. <LJ_diameter units="A">4.410</LJ_diameter>
  1585. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1586. <polarizability units="A3">0.000</polarizability>
  1587. <rotRelax>1.500</rotRelax>
  1588. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1589. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1590. </transport>
  1591. </species>
  1592. <!-- species SC2H4OH -->
  1593. <species name="SC2H4OH">
  1594. <atomArray>C:2 H:5 O:1 </atomArray>
  1595. <note>t10/04</note>
  1596. <thermo>
  1597. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1598. <floatArray size="7" name="coeffs">
  1599. 4.222832500E+00, 5.121747980E-03, 3.483865220E-05, -4.919436370E-08,
  1600. 2.011837230E-11, -8.205039390E+03, 8.016757000E+00</floatArray>
  1601. </NASA>
  1602. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1603. <floatArray size="7" name="coeffs">
  1604. 6.358423020E+00, 1.243562760E-02, -4.330968390E-06, 6.845303810E-10,
  1605. -4.037132380E-14, -9.379004320E+03, -6.051061120E+00</floatArray>
  1606. </NASA>
  1607. </thermo>
  1608. <transport model="gas_transport">
  1609. <string title="geometry">nonlinear</string>
  1610. <LJ_welldepth units="K">470.600</LJ_welldepth>
  1611. <LJ_diameter units="A">4.410</LJ_diameter>
  1612. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1613. <polarizability units="A3">0.000</polarizability>
  1614. <rotRelax>1.500</rotRelax>
  1615. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1616. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1617. </transport>
  1618. </species>
  1619. <!-- species CH3CHO -->
  1620. <species name="CH3CHO">
  1621. <atomArray>C:2 H:4 O:1 </atomArray>
  1622. <note>L8/88</note>
  1623. <thermo>
  1624. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1625. <floatArray size="7" name="coeffs">
  1626. 4.729459500E+00, -3.193285800E-03, 4.753492100E-05, -5.745861100E-08,
  1627. 2.193111200E-11, -2.157287800E+04, 4.103015900E+00</floatArray>
  1628. </NASA>
  1629. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1630. <floatArray size="7" name="coeffs">
  1631. 5.404110800E+00, 1.172305900E-02, -4.226313700E-06, 6.837245100E-10,
  1632. -4.098486300E-14, -2.259312200E+04, -3.480791700E+00</floatArray>
  1633. </NASA>
  1634. </thermo>
  1635. <transport model="gas_transport">
  1636. <string title="geometry">nonlinear</string>
  1637. <LJ_welldepth units="K">436.000</LJ_welldepth>
  1638. <LJ_diameter units="A">3.970</LJ_diameter>
  1639. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1640. <polarizability units="A3">0.000</polarizability>
  1641. <rotRelax>2.000</rotRelax>
  1642. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1643. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1644. </transport>
  1645. </species>
  1646. <!-- species C3H4 -->
  1647. <species name="C3H4">
  1648. <atomArray>C:3 H:4 </atomArray>
  1649. <note>000000</note>
  1650. <thermo>
  1651. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  1652. <floatArray size="7" name="coeffs">
  1653. 2.613044500E+00, 1.212257500E-02, 1.853988000E-05, -3.452514900E-08,
  1654. 1.533507900E-11, 2.154156700E+04, 1.022613900E+01</floatArray>
  1655. </NASA>
  1656. <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
  1657. <floatArray size="7" name="coeffs">
  1658. 6.316872200E+00, 1.113372800E-02, -3.962937800E-06, 6.356423800E-10,
  1659. -3.787554000E-14, 2.011749500E+04, -1.099576600E+01</floatArray>
  1660. </NASA>
  1661. </thermo>
  1662. <transport model="gas_transport">
  1663. <string title="geometry">linear</string>
  1664. <LJ_welldepth units="K">324.800</LJ_welldepth>
  1665. <LJ_diameter units="A">4.290</LJ_diameter>
  1666. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1667. <polarizability units="A3">0.000</polarizability>
  1668. <rotRelax>1.000</rotRelax>
  1669. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1670. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1671. </transport>
  1672. </species>
  1673. <!-- species C3H3 -->
  1674. <species name="C3H3">
  1675. <atomArray>C:3 H:3 </atomArray>
  1676. <note>T7/11</note>
  1677. <thermo>
  1678. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1679. <floatArray size="7" name="coeffs">
  1680. 1.351108730E+00, 3.274112910E-02, -4.738274070E-05, 3.763102200E-08,
  1681. -1.185411280E-11, 4.076799410E+04, 1.520585980E+01</floatArray>
  1682. </NASA>
  1683. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1684. <floatArray size="7" name="coeffs">
  1685. 7.142217190E+00, 7.619022110E-03, -2.674600300E-06, 4.249149040E-10,
  1686. -2.514754430E-14, 3.957095940E+04, -1.258486900E+01</floatArray>
  1687. </NASA>
  1688. </thermo>
  1689. <transport model="gas_transport">
  1690. <string title="geometry">linear</string>
  1691. <LJ_welldepth units="K">324.800</LJ_welldepth>
  1692. <LJ_diameter units="A">4.290</LJ_diameter>
  1693. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1694. <polarizability units="A3">0.000</polarizability>
  1695. <rotRelax>1.000</rotRelax>
  1696. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1697. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1698. </transport>
  1699. </species>
  1700. <!-- species C3H5 -->
  1701. <species name="C3H5">
  1702. <atomArray>C:3 H:5 </atomArray>
  1703. <note>PD5/98</note>
  1704. <thermo>
  1705. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  1706. <floatArray size="7" name="coeffs">
  1707. 1.363183500E+00, 1.981382100E-02, 1.249706000E-05, -3.335555500E-08,
  1708. 1.584657100E-11, 1.924562900E+04, 1.717321400E+01</floatArray>
  1709. </NASA>
  1710. <NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
  1711. <floatArray size="7" name="coeffs">
  1712. 6.500787700E+00, 1.432473100E-02, -5.678163200E-06, 1.108080100E-09,
  1713. -9.036388700E-14, 1.748244900E+04, -1.124305000E+01</floatArray>
  1714. </NASA>
  1715. </thermo>
  1716. <transport model="gas_transport">
  1717. <string title="geometry">nonlinear</string>
  1718. <LJ_welldepth units="K">316.000</LJ_welldepth>
  1719. <LJ_diameter units="A">4.220</LJ_diameter>
  1720. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1721. <polarizability units="A3">0.000</polarizability>
  1722. <rotRelax>1.000</rotRelax>
  1723. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1724. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1725. </transport>
  1726. </species>
  1727. <!-- species C3H8 -->
  1728. <species name="C3H8">
  1729. <atomArray>C:3 H:8 </atomArray>
  1730. <note>8/12/15</note>
  1731. <thermo>
  1732. <NASA Tmin="300.0" Tmax="1390.0" P0="100000.0">
  1733. <floatArray size="7" name="coeffs">
  1734. 2.408784700E-01, 3.395485990E-02, -1.609308740E-05, 2.834806280E-09,
  1735. 2.781951720E-14, -1.403628530E+04, 2.165008000E+01</floatArray>
  1736. </NASA>
  1737. <NASA Tmin="1390.0" Tmax="5000.0" P0="100000.0">
  1738. <floatArray size="7" name="coeffs">
  1739. 9.155413100E+00, 1.725741390E-02, -5.856148680E-06, 9.041901550E-10,
  1740. -5.225237720E-14, -1.757624390E+04, -2.774185100E+01</floatArray>
  1741. </NASA>
  1742. </thermo>
  1743. <transport model="gas_transport">
  1744. <string title="geometry">nonlinear</string>
  1745. <LJ_welldepth units="K">303.400</LJ_welldepth>
  1746. <LJ_diameter units="A">4.810</LJ_diameter>
  1747. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1748. <polarizability units="A3">0.000</polarizability>
  1749. <rotRelax>1.000</rotRelax>
  1750. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1751. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1752. </transport>
  1753. </species>
  1754. <!-- species I-C3H7 -->
  1755. <species name="I-C3H7">
  1756. <atomArray>C:3 H:7 </atomArray>
  1757. <note>000000</note>
  1758. <thermo>
  1759. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  1760. <floatArray size="7" name="coeffs">
  1761. 1.444919900E+00, 2.099911200E-02, 7.703622200E-06, -1.847625300E-08,
  1762. 7.128296200E-12, 9.422372400E+03, 2.011631700E+01</floatArray>
  1763. </NASA>
  1764. <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
  1765. <floatArray size="7" name="coeffs">
  1766. 6.519274100E+00, 1.722010400E-02, -5.736421700E-06, 8.413073200E-10,
  1767. -4.456591300E-14, 7.322719300E+03, -9.083021500E+00</floatArray>
  1768. </NASA>
  1769. </thermo>
  1770. <transport model="gas_transport">
  1771. <string title="geometry">nonlinear</string>
  1772. <LJ_welldepth units="K">303.400</LJ_welldepth>
  1773. <LJ_diameter units="A">4.810</LJ_diameter>
  1774. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1775. <polarizability units="A3">0.000</polarizability>
  1776. <rotRelax>1.000</rotRelax>
  1777. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1778. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1779. </transport>
  1780. </species>
  1781. <!-- species N-C3H7 -->
  1782. <species name="N-C3H7">
  1783. <atomArray>C:3 H:7 </atomArray>
  1784. <note>000000</note>
  1785. <thermo>
  1786. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  1787. <floatArray size="7" name="coeffs">
  1788. 1.049117300E+00, 2.600897300E-02, 2.354251600E-06, -1.959513200E-08,
  1789. 9.372020700E-12, 1.031234600E+04, 2.113603400E+01</floatArray>
  1790. </NASA>
  1791. <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
  1792. <floatArray size="7" name="coeffs">
  1793. 7.709747900E+00, 1.603148500E-02, -5.272023800E-06, 7.588835200E-10,
  1794. -3.886271900E-14, 7.976223600E+03, -1.551529700E+01</floatArray>
  1795. </NASA>
  1796. </thermo>
  1797. <transport model="gas_transport">
  1798. <string title="geometry">nonlinear</string>
  1799. <LJ_welldepth units="K">303.400</LJ_welldepth>
  1800. <LJ_diameter units="A">4.810</LJ_diameter>
  1801. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1802. <polarizability units="A3">0.000</polarizability>
  1803. <rotRelax>1.000</rotRelax>
  1804. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1805. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1806. </transport>
  1807. </species>
  1808. <!-- species C3H6OOH -->
  1809. <species name="C3H6OOH">
  1810. <atomArray>C:3 H:7 O:2 </atomArray>
  1811. <note>000000</note>
  1812. <thermo>
  1813. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  1814. <floatArray size="7" name="coeffs">
  1815. 1.910050110E+00, 4.116668330E-02, -2.516302170E-05, 7.118568730E-09,
  1816. -6.988387320E-13, -1.793050930E+03, 2.345144570E+01</floatArray>
  1817. </NASA>
  1818. <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
  1819. <floatArray size="7" name="coeffs">
  1820. 1.461399800E+01, 1.437230150E-02, -4.886351440E-06, 7.565196200E-10,
  1821. -4.383649920E-14, -6.461014570E+03, -4.574782450E+01</floatArray>
  1822. </NASA>
  1823. </thermo>
  1824. <transport model="gas_transport">
  1825. <string title="geometry">nonlinear</string>
  1826. <LJ_welldepth units="K">487.900</LJ_welldepth>
  1827. <LJ_diameter units="A">4.820</LJ_diameter>
  1828. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1829. <polarizability units="A3">0.000</polarizability>
  1830. <rotRelax>1.000</rotRelax>
  1831. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1832. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1833. </transport>
  1834. </species>
  1835. <!-- species OC3H5OOH -->
  1836. <species name="OC3H5OOH">
  1837. <atomArray>C:3 H:6 O:3 </atomArray>
  1838. <note>000000</note>
  1839. <thermo>
  1840. <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
  1841. <floatArray size="7" name="coeffs">
  1842. 7.689330340E-01, 5.469058800E-02, -4.650724050E-05, 2.031595850E-08,
  1843. -3.583989990E-12, -3.632388610E+04, 2.682916370E+01</floatArray>
  1844. </NASA>
  1845. <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
  1846. <floatArray size="7" name="coeffs">
  1847. 1.702852710E+01, 1.307167840E-02, -4.593108560E-06, 7.261351560E-10,
  1848. -4.266583370E-14, -4.163342170E+04, -5.925135770E+01</floatArray>
  1849. </NASA>
  1850. </thermo>
  1851. <transport model="gas_transport">
  1852. <string title="geometry">nonlinear</string>
  1853. <LJ_welldepth units="K">487.900</LJ_welldepth>
  1854. <LJ_diameter units="A">4.820</LJ_diameter>
  1855. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1856. <polarizability units="A3">0.000</polarizability>
  1857. <rotRelax>1.000</rotRelax>
  1858. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1859. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1860. </transport>
  1861. </species>
  1862. <!-- species CH2CHO -->
  1863. <species name="CH2CHO">
  1864. <atomArray>C:2 H:3 O:1 </atomArray>
  1865. <note>T03/10</note>
  1866. <thermo>
  1867. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1868. <floatArray size="7" name="coeffs">
  1869. 2.795026000E+00, 1.010994720E-02, 1.617506450E-05, -3.103031450E-08,
  1870. 1.394361390E-11, 1.629449750E+02, 1.236466570E+01</floatArray>
  1871. </NASA>
  1872. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1873. <floatArray size="7" name="coeffs">
  1874. 6.539283380E+00, 7.802386290E-03, -2.764136120E-06, 4.420989060E-10,
  1875. -2.629542900E-14, -1.188586590E+03, -8.720913930E+00</floatArray>
  1876. </NASA>
  1877. </thermo>
  1878. <transport model="gas_transport">
  1879. <string title="geometry">nonlinear</string>
  1880. <LJ_welldepth units="K">436.000</LJ_welldepth>
  1881. <LJ_diameter units="A">3.970</LJ_diameter>
  1882. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1883. <polarizability units="A3">0.000</polarizability>
  1884. <rotRelax>2.000</rotRelax>
  1885. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1886. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1887. </transport>
  1888. </species>
  1889. <!-- species C2H6 -->
  1890. <species name="C2H6">
  1891. <atomArray>C:2 H:6 </atomArray>
  1892. <note>G8/88</note>
  1893. <thermo>
  1894. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1895. <floatArray size="7" name="coeffs">
  1896. 4.291425720E+00, -5.501549010E-03, 5.994384580E-05, -7.084664690E-08,
  1897. 2.686858360E-11, -1.152220560E+04, 2.666789940E+00</floatArray>
  1898. </NASA>
  1899. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1900. <floatArray size="7" name="coeffs">
  1901. 4.046664110E+00, 1.535388020E-02, -5.470394850E-06, 8.778265440E-10,
  1902. -5.231675310E-14, -1.244734990E+04, -9.686983130E-01</floatArray>
  1903. </NASA>
  1904. </thermo>
  1905. <transport model="gas_transport">
  1906. <string title="geometry">nonlinear</string>
  1907. <LJ_welldepth units="K">247.500</LJ_welldepth>
  1908. <LJ_diameter units="A">4.350</LJ_diameter>
  1909. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1910. <polarizability units="A3">0.000</polarizability>
  1911. <rotRelax>1.500</rotRelax>
  1912. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1913. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1914. </transport>
  1915. </species>
  1916. <!-- species N2 -->
  1917. <species name="N2">
  1918. <atomArray>N:2 </atomArray>
  1919. <note>G8/02</note>
  1920. <thermo>
  1921. <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
  1922. <floatArray size="7" name="coeffs">
  1923. 3.531005280E+00, -1.236609880E-04, -5.029994330E-07, 2.435306120E-09,
  1924. -1.408812350E-12, -1.046976280E+03, 2.967470380E+00</floatArray>
  1925. </NASA>
  1926. <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
  1927. <floatArray size="7" name="coeffs">
  1928. 2.952576370E+00, 1.396900400E-03, -4.926316030E-07, 7.860101950E-11,
  1929. -4.607552040E-15, -9.239486880E+02, 5.871887620E+00</floatArray>
  1930. </NASA>
  1931. </thermo>
  1932. <transport model="gas_transport">
  1933. <string title="geometry">linear</string>
  1934. <LJ_welldepth units="K">97.530</LJ_welldepth>
  1935. <LJ_diameter units="A">3.621</LJ_diameter>
  1936. <dipoleMoment units="Debye">0.000</dipoleMoment>
  1937. <polarizability units="A3">1.760</polarizability>
  1938. <rotRelax>4.000</rotRelax>
  1939. <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
  1940. <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
  1941. </transport>
  1942. </species>
  1943. </speciesData>
  1944. <reactionData id="reaction_data">
  1945. <!-- reaction 0001 -->
  1946. <reaction id="0001" reversible="yes">
  1947. <equation>C3H4 + O [=] C2H4 + CO</equation>
  1948. <rateCoeff>
  1949. <Arrhenius>
  1950. <A>2.000000E+04</A>
  1951. <b>1.8</b>
  1952. <E units="cal/mol">1000.000000</E>
  1953. </Arrhenius>
  1954. </rateCoeff>
  1955. <reactants>C3H4:1.0 O:1</reactants>
  1956. <products>C2H4:1.0 CO:1</products>
  1957. </reaction>
  1958. <!-- reaction 0002 -->
  1959. <reaction id="0002" reversible="yes">
  1960. <equation>CH3 + C2H2 [=] C3H4 + H</equation>
  1961. <rateCoeff>
  1962. <Arrhenius>
  1963. <A>2.560000E+06</A>
  1964. <b>1.1</b>
  1965. <E units="cal/mol">13643.880000</E>
  1966. </Arrhenius>
  1967. </rateCoeff>
  1968. <reactants>CH3:1.0 C2H2:1</reactants>
  1969. <products>C3H4:1.0 H:1</products>
  1970. </reaction>
  1971. <!-- reaction 0003 -->
  1972. <reaction id="0003" reversible="yes">
  1973. <equation>C3H4 + O [=] HCCO + CH3</equation>
  1974. <rateCoeff>
  1975. <Arrhenius>
  1976. <A>7.300000E+09</A>
  1977. <b>0.0</b>
  1978. <E units="cal/mol">2250.000000</E>
  1979. </Arrhenius>
  1980. </rateCoeff>
  1981. <reactants>C3H4:1.0 O:1</reactants>
  1982. <products>HCCO:1.0 CH3:1</products>
  1983. </reaction>
  1984. <!-- reaction 0004 -->
  1985. <reaction id="0004" reversible="yes" type="falloff">
  1986. <equation>C3H3 + H (+ M) [=] C3H4 (+ M)</equation>
  1987. <rateCoeff>
  1988. <Arrhenius>
  1989. <A>3.000000E+10</A>
  1990. <b>0.0</b>
  1991. <E units="cal/mol">0.000000</E>
  1992. </Arrhenius>
  1993. <Arrhenius name="k0">
  1994. <A>9.000000E+09</A>
  1995. <b>1.0</b>
  1996. <E units="cal/mol">0.000000</E>
  1997. </Arrhenius>
  1998. <falloff type="Troe">0.5 1e+30 1e-30 </falloff>
  1999. </rateCoeff>
  2000. <reactants>C3H3:1.0 H:1</reactants>
  2001. <products>C3H4:1.0</products>
  2002. </reaction>
  2003. <!-- reaction 0005 -->
  2004. <reaction id="0005" reversible="yes">
  2005. <equation>C3H3 + HO2 [=] C3H4 + O2</equation>
  2006. <rateCoeff>
  2007. <Arrhenius>
  2008. <A>2.500000E+09</A>
  2009. <b>0.0</b>
  2010. <E units="cal/mol">0.000000</E>
  2011. </Arrhenius>
  2012. </rateCoeff>
  2013. <reactants>C3H3:1.0 HO2:1</reactants>
  2014. <products>C3H4:1.0 O2:1</products>
  2015. </reaction>
  2016. <!-- reaction 0006 -->
  2017. <reaction id="0006" reversible="yes">
  2018. <equation>C3H4 + OH [=] C3H3 + H2O</equation>
  2019. <rateCoeff>
  2020. <Arrhenius>
  2021. <A>5.300000E+03</A>
  2022. <b>2.0</b>
  2023. <E units="cal/mol">2000.000000</E>
  2024. </Arrhenius>
  2025. </rateCoeff>
  2026. <reactants>C3H4:1.0 OH:1</reactants>
  2027. <products>C3H3:1.0 H2O:1</products>
  2028. </reaction>
  2029. <!-- reaction 0007 -->
  2030. <reaction id="0007" reversible="yes">
  2031. <equation>C3H3 + O2 [=] CH2CO + HCO</equation>
  2032. <rateCoeff>
  2033. <Arrhenius>
  2034. <A>3.000000E+07</A>
  2035. <b>0.0</b>
  2036. <E units="cal/mol">2868.070000</E>
  2037. </Arrhenius>
  2038. </rateCoeff>
  2039. <reactants>C3H3:1.0 O2:1</reactants>
  2040. <products>CH2CO:1.0 HCO:1</products>
  2041. </reaction>
  2042. <!-- reaction 0008 -->
  2043. <reaction id="0008" reversible="yes" type="falloff">
  2044. <equation>C3H4 + H (+ M) [=] C3H5 (+ M)</equation>
  2045. <rateCoeff>
  2046. <Arrhenius>
  2047. <A>4.000000E+10</A>
  2048. <b>0.0</b>
  2049. <E units="cal/mol">0.000000</E>
  2050. </Arrhenius>
  2051. <Arrhenius name="k0">
  2052. <A>3.000000E+18</A>
  2053. <b>-2.0</b>
  2054. <E units="cal/mol">0.000000</E>
  2055. </Arrhenius>
  2056. <falloff type="Troe">0.8 1e+30 1e-30 </falloff>
  2057. </rateCoeff>
  2058. <reactants>C3H4:1.0 H:1</reactants>
  2059. <products>C3H5:1.0</products>
  2060. </reaction>
  2061. <!-- reaction 0009 -->
  2062. <reaction id="0009" reversible="yes">
  2063. <equation>C3H5 + H [=] C3H4 + H2</equation>
  2064. <rateCoeff>
  2065. <Arrhenius>
  2066. <A>1.800000E+10</A>
  2067. <b>0.0</b>
  2068. <E units="cal/mol">0.000000</E>
  2069. </Arrhenius>
  2070. </rateCoeff>
  2071. <reactants>C3H5:1.0 H:1</reactants>
  2072. <products>C3H4:1.0 H2:1</products>
  2073. </reaction>
  2074. <!-- reaction 0010 -->
  2075. <reaction id="0010" reversible="yes">
  2076. <equation>C3H5 + O2 [=] C3H4 + HO2</equation>
  2077. <rateCoeff>
  2078. <Arrhenius>
  2079. <A>4.990000E+12</A>
  2080. <b>-1.4</b>
  2081. <E units="cal/mol">22428.060000</E>
  2082. </Arrhenius>
  2083. </rateCoeff>
  2084. <reactants>C3H5:1.0 O2:1</reactants>
  2085. <products>C3H4:1.0 HO2:1</products>
  2086. </reaction>
  2087. <!-- reaction 0011 -->
  2088. <reaction id="0011" reversible="yes">
  2089. <equation>C3H5 + CH3 [=] C3H4 + CH4</equation>
  2090. <rateCoeff>
  2091. <Arrhenius>
  2092. <A>3.000000E+09</A>
  2093. <b>-0.32</b>
  2094. <E units="cal/mol">-130.980000</E>
  2095. </Arrhenius>
  2096. </rateCoeff>
  2097. <reactants>C3H5:1.0 CH3:1</reactants>
  2098. <products>C3H4:1.0 CH4:1</products>
  2099. </reaction>
  2100. <!-- reaction 0012 -->
  2101. <reaction id="0012" reversible="yes" type="falloff">
  2102. <equation>C2H2 + CH3 (+ M) [=] C3H5 (+ M)</equation>
  2103. <rateCoeff>
  2104. <Arrhenius>
  2105. <A>6.000000E+05</A>
  2106. <b>0.0</b>
  2107. <E units="cal/mol">0.000000</E>
  2108. </Arrhenius>
  2109. <Arrhenius name="k0">
  2110. <A>2.000000E+03</A>
  2111. <b>1.0</b>
  2112. <E units="cal/mol">0.000000</E>
  2113. </Arrhenius>
  2114. <falloff type="Troe">0.5 1e+30 1e-30 </falloff>
  2115. </rateCoeff>
  2116. <reactants>C2H2:1.0 CH3:1</reactants>
  2117. <products>C3H5:1.0</products>
  2118. </reaction>
  2119. <!-- reaction 0013 -->
  2120. <reaction id="0013" reversible="yes">
  2121. <equation>C3H5 + OH [=] C3H4 + H2O</equation>
  2122. <rateCoeff>
  2123. <Arrhenius>
  2124. <A>6.000000E+09</A>
  2125. <b>0.0</b>
  2126. <E units="cal/mol">0.000000</E>
  2127. </Arrhenius>
  2128. </rateCoeff>
  2129. <reactants>C3H5:1.0 OH:1</reactants>
  2130. <products>C3H4:1.0 H2O:1</products>
  2131. </reaction>
  2132. <!-- reaction 0014 -->
  2133. <reaction id="0014" reversible="yes">
  2134. <equation>C3H3 + HCO [=] C3H4 + CO</equation>
  2135. <rateCoeff>
  2136. <Arrhenius>
  2137. <A>2.500000E+10</A>
  2138. <b>0.0</b>
  2139. <E units="cal/mol">0.000000</E>
  2140. </Arrhenius>
  2141. </rateCoeff>
  2142. <reactants>C3H3:1.0 HCO:1</reactants>
  2143. <products>C3H4:1.0 CO:1</products>
  2144. </reaction>
  2145. <!-- reaction 0015 -->
  2146. <reaction id="0015" reversible="yes">
  2147. <equation>C3H3 + HO2 [=] OH + CO + C2H3</equation>
  2148. <rateCoeff>
  2149. <Arrhenius>
  2150. <A>8.000000E+08</A>
  2151. <b>0.0</b>
  2152. <E units="cal/mol">0.000000</E>
  2153. </Arrhenius>
  2154. </rateCoeff>
  2155. <reactants>C3H3:1.0 HO2:1</reactants>
  2156. <products>OH:1.0 CO:1 C2H3:1</products>
  2157. </reaction>
  2158. <!-- reaction 0016 -->
  2159. <reaction id="0016" reversible="yes">
  2160. <equation>C3H4 + O2 [=] CH3 + HCO + CO</equation>
  2161. <rateCoeff>
  2162. <Arrhenius>
  2163. <A>4.000000E+11</A>
  2164. <b>0.0</b>
  2165. <E units="cal/mol">41826.000000</E>
  2166. </Arrhenius>
  2167. </rateCoeff>
  2168. <reactants>C3H4:1.0 O2:1</reactants>
  2169. <products>CH3:1.0 HCO:1 CO:1</products>
  2170. </reaction>
  2171. <!-- reaction 0017 -->
  2172. <reaction id="0017" reversible="yes">
  2173. <equation>C3H6 + O [=] C2H5 + HCO</equation>
  2174. <rateCoeff>
  2175. <Arrhenius>
  2176. <A>3.500000E+04</A>
  2177. <b>1.65</b>
  2178. <E units="cal/mol">-972.750000</E>
  2179. </Arrhenius>
  2180. </rateCoeff>
  2181. <reactants>C3H6:1.0 O:1</reactants>
  2182. <products>C2H5:1.0 HCO:1</products>
  2183. </reaction>
  2184. <!-- reaction 0018 -->
  2185. <reaction id="0018" reversible="yes">
  2186. <equation>C3H6 + OH [=] C3H5 + H2O</equation>
  2187. <rateCoeff>
  2188. <Arrhenius>
  2189. <A>3.100000E+03</A>
  2190. <b>2.0</b>
  2191. <E units="cal/mol">-298.280000</E>
  2192. </Arrhenius>
  2193. </rateCoeff>
  2194. <reactants>C3H6:1.0 OH:1</reactants>
  2195. <products>C3H5:1.0 H2O:1</products>
  2196. </reaction>
  2197. <!-- reaction 0019 -->
  2198. <reaction id="0019" reversible="yes">
  2199. <equation>C3H6 + O [=] CH2CO + CH3 + H</equation>
  2200. <rateCoeff>
  2201. <Arrhenius>
  2202. <A>1.200000E+05</A>
  2203. <b>1.65</b>
  2204. <E units="cal/mol">327.440000</E>
  2205. </Arrhenius>
  2206. </rateCoeff>
  2207. <reactants>C3H6:1.0 O:1</reactants>
  2208. <products>CH2CO:1.0 CH3:1 H:1</products>
  2209. </reaction>
  2210. <!-- reaction 0020 -->
  2211. <reaction id="0020" reversible="yes">
  2212. <equation>C3H6 + H [=] C3H5 + H2</equation>
  2213. <rateCoeff>
  2214. <Arrhenius>
  2215. <A>1.700000E+02</A>
  2216. <b>2.5</b>
  2217. <E units="cal/mol">2492.830000</E>
  2218. </Arrhenius>
  2219. </rateCoeff>
  2220. <reactants>C3H6:1.0 H:1</reactants>
  2221. <products>C3H5:1.0 H2:1</products>
  2222. </reaction>
  2223. <!-- reaction 0021 -->
  2224. <reaction id="0021" reversible="yes" type="falloff">
  2225. <equation>C3H5 + H (+ M) [=] C3H6 (+ M)</equation>
  2226. <rateCoeff>
  2227. <Arrhenius>
  2228. <A>2.000000E+11</A>
  2229. <b>0.0</b>
  2230. <E units="cal/mol">0.000000</E>
  2231. </Arrhenius>
  2232. <Arrhenius name="k0">
  2233. <A>1.330000E+54</A>
  2234. <b>-12.0</b>
  2235. <E units="cal/mol">5967.970000</E>
  2236. </Arrhenius>
  2237. <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  2238. <falloff type="Troe">0.02 1097 1097 6860 </falloff>
  2239. </rateCoeff>
  2240. <reactants>C3H5:1.0 H:1</reactants>
  2241. <products>C3H6:1.0</products>
  2242. </reaction>
  2243. <!-- reaction 0022 -->
  2244. <reaction id="0022" reversible="yes">
  2245. <equation>C3H5 + HO2 [=] C3H6 + O2</equation>
  2246. <rateCoeff>
  2247. <Arrhenius>
  2248. <A>2.660000E+09</A>
  2249. <b>0.0</b>
  2250. <E units="cal/mol">0.000000</E>
  2251. </Arrhenius>
  2252. </rateCoeff>
  2253. <reactants>C3H5:1.0 HO2:1</reactants>
  2254. <products>C3H6:1.0 O2:1</products>
  2255. </reaction>
  2256. <!-- reaction 0023 -->
  2257. <reaction id="0023" reversible="yes">
  2258. <equation>C3H5 + HO2 [=] OH + C2H3 + CH2O</equation>
  2259. <rateCoeff>
  2260. <Arrhenius>
  2261. <A>3.000000E+09</A>
  2262. <b>0.0</b>
  2263. <E units="cal/mol">0.000000</E>
  2264. </Arrhenius>
  2265. </rateCoeff>
  2266. <reactants>C3H5:1.0 HO2:1</reactants>
  2267. <products>OH:1.0 C2H3:1 CH2O:1</products>
  2268. </reaction>
  2269. <!-- reaction 0024 -->
  2270. <reaction id="0024" reversible="yes" type="falloff">
  2271. <equation>C2H3 + CH3 (+ M) [=] C3H6 (+ M)</equation>
  2272. <rateCoeff>
  2273. <Arrhenius>
  2274. <A>2.500000E+10</A>
  2275. <b>0.0</b>
  2276. <E units="cal/mol">0.000000</E>
  2277. </Arrhenius>
  2278. <Arrhenius name="k0">
  2279. <A>4.270000E+52</A>
  2280. <b>-11.94</b>
  2281. <E units="cal/mol">9770.550000</E>
  2282. </Arrhenius>
  2283. <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  2284. <falloff type="Troe">0.175 1341 60000 10140 </falloff>
  2285. </rateCoeff>
  2286. <reactants>C2H3:1.0 CH3:1</reactants>
  2287. <products>C3H6:1.0</products>
  2288. </reaction>
  2289. <!-- reaction 0025 -->
  2290. <reaction id="0025" reversible="yes">
  2291. <equation>C3H6 + H [=] C2H4 + CH3</equation>
  2292. <rateCoeff>
  2293. <Arrhenius>
  2294. <A>1.600000E+19</A>
  2295. <b>-2.39</b>
  2296. <E units="cal/mol">11185.470000</E>
  2297. </Arrhenius>
  2298. </rateCoeff>
  2299. <reactants>C3H6:1.0 H:1</reactants>
  2300. <products>C2H4:1.0 CH3:1</products>
  2301. </reaction>
  2302. <!-- reaction 0026 -->
  2303. <reaction id="0026" reversible="yes">
  2304. <equation>CH3 + C2H3 [=] C3H5 + H</equation>
  2305. <rateCoeff>
  2306. <Arrhenius>
  2307. <A>1.500000E+21</A>
  2308. <b>-2.83</b>
  2309. <E units="cal/mol">18618.550000</E>
  2310. </Arrhenius>
  2311. </rateCoeff>
  2312. <reactants>CH3:1.0 C2H3:1</reactants>
  2313. <products>C3H5:1.0 H:1</products>
  2314. </reaction>
  2315. <!-- reaction 0027 -->
  2316. <reaction id="0027" reversible="yes" type="falloff">
  2317. <equation>C3H8 (+ M) [=] CH3 + C2H5 (+ M)</equation>
  2318. <rateCoeff>
  2319. <Arrhenius>
  2320. <A>1.100000E+17</A>
  2321. <b>0.0</b>
  2322. <E units="cal/mol">84392.930000</E>
  2323. </Arrhenius>
  2324. <Arrhenius name="k0">
  2325. <A>7.830000E+15</A>
  2326. <b>0.0</b>
  2327. <E units="cal/mol">64978.010000</E>
  2328. </Arrhenius>
  2329. <falloff type="Troe">0.76 1900 38 </falloff>
  2330. </rateCoeff>
  2331. <reactants>C3H8:1.0</reactants>
  2332. <products>CH3:1.0 C2H5:1</products>
  2333. </reaction>
  2334. <!-- reaction 0028 -->
  2335. <reaction id="0028" reversible="yes">
  2336. <equation>C3H8 + O2 [=] I-C3H7 + HO2</equation>
  2337. <rateCoeff>
  2338. <Arrhenius>
  2339. <A>4.000000E+10</A>
  2340. <b>0.0</b>
  2341. <E units="cal/mol">47500.000000</E>
  2342. </Arrhenius>
  2343. </rateCoeff>
  2344. <reactants>C3H8:1.0 O2:1</reactants>
  2345. <products>I-C3H7:1.0 HO2:1</products>
  2346. </reaction>
  2347. <!-- reaction 0029 -->
  2348. <reaction id="0029" reversible="yes">
  2349. <equation>C3H8 + O2 [=] N-C3H7 + HO2</equation>
  2350. <rateCoeff>
  2351. <Arrhenius>
  2352. <A>4.000000E+10</A>
  2353. <b>0.0</b>
  2354. <E units="cal/mol">50932.120000</E>
  2355. </Arrhenius>
  2356. </rateCoeff>
  2357. <reactants>C3H8:1.0 O2:1</reactants>
  2358. <products>N-C3H7:1.0 HO2:1</products>
  2359. </reaction>
  2360. <!-- reaction 0030 -->
  2361. <reaction id="0030" reversible="yes">
  2362. <equation>C3H8 + H [=] I-C3H7 + H2</equation>
  2363. <rateCoeff>
  2364. <Arrhenius>
  2365. <A>1.300000E+03</A>
  2366. <b>2.4</b>
  2367. <E units="cal/mol">4471.080000</E>
  2368. </Arrhenius>
  2369. </rateCoeff>
  2370. <reactants>C3H8:1.0 H:1</reactants>
  2371. <products>I-C3H7:1.0 H2:1</products>
  2372. </reaction>
  2373. <!-- reaction 0031 -->
  2374. <reaction id="0031" reversible="yes">
  2375. <equation>C3H8 + H [=] N-C3H7 + H2</equation>
  2376. <rateCoeff>
  2377. <Arrhenius>
  2378. <A>1.330000E+03</A>
  2379. <b>2.54</b>
  2380. <E units="cal/mol">6761.470000</E>
  2381. </Arrhenius>
  2382. </rateCoeff>
  2383. <reactants>C3H8:1.0 H:1</reactants>
  2384. <products>N-C3H7:1.0 H2:1</products>
  2385. </reaction>
  2386. <!-- reaction 0032 -->
  2387. <reaction id="0032" reversible="yes">
  2388. <equation>C3H8 + O [=] I-C3H7 + OH</equation>
  2389. <rateCoeff>
  2390. <Arrhenius>
  2391. <A>4.760000E+01</A>
  2392. <b>2.71</b>
  2393. <E units="cal/mol">2107.310000</E>
  2394. </Arrhenius>
  2395. </rateCoeff>
  2396. <reactants>C3H8:1.0 O:1</reactants>
  2397. <products>I-C3H7:1.0 OH:1</products>
  2398. </reaction>
  2399. <!-- reaction 0033 -->
  2400. <reaction id="0033" reversible="yes">
  2401. <equation>C3H8 + O [=] N-C3H7 + OH</equation>
  2402. <rateCoeff>
  2403. <Arrhenius>
  2404. <A>1.900000E+02</A>
  2405. <b>2.68</b>
  2406. <E units="cal/mol">3718.450000</E>
  2407. </Arrhenius>
  2408. </rateCoeff>
  2409. <reactants>C3H8:1.0 O:1</reactants>
  2410. <products>N-C3H7:1.0 OH:1</products>
  2411. </reaction>
  2412. <!-- reaction 0034 -->
  2413. <reaction id="0034" reversible="yes">
  2414. <equation>C3H8 + OH [=] N-C3H7 + H2O</equation>
  2415. <rateCoeff>
  2416. <Arrhenius>
  2417. <A>1.000000E+07</A>
  2418. <b>1.0</b>
  2419. <E units="cal/mol">1599.900000</E>
  2420. </Arrhenius>
  2421. </rateCoeff>
  2422. <reactants>C3H8:1.0 OH:1</reactants>
  2423. <products>N-C3H7:1.0 H2O:1</products>
  2424. </reaction>
  2425. <!-- reaction 0035 -->
  2426. <reaction id="0035" reversible="yes">
  2427. <equation>C3H8 + OH [=] I-C3H7 + H2O</equation>
  2428. <rateCoeff>
  2429. <Arrhenius>
  2430. <A>2.000000E+04</A>
  2431. <b>-1.6</b>
  2432. <E units="cal/mol">-99.900000</E>
  2433. </Arrhenius>
  2434. </rateCoeff>
  2435. <reactants>C3H8:1.0 OH:1</reactants>
  2436. <products>I-C3H7:1.0 H2O:1</products>
  2437. </reaction>
  2438. <!-- reaction 0036 -->
  2439. <reaction id="0036" reversible="yes">
  2440. <equation>C3H8 + HO2 [=] I-C3H7 + H2O2</equation>
  2441. <rateCoeff>
  2442. <Arrhenius>
  2443. <A>9.640000E+00</A>
  2444. <b>2.6</b>
  2445. <E units="cal/mol">13917.300000</E>
  2446. </Arrhenius>
  2447. </rateCoeff>
  2448. <reactants>C3H8:1.0 HO2:1</reactants>
  2449. <products>I-C3H7:1.0 H2O2:1</products>
  2450. </reaction>
  2451. <!-- reaction 0037 -->
  2452. <reaction id="0037" reversible="yes">
  2453. <equation>C3H8 + HO2 [=] N-C3H7 + H2O2</equation>
  2454. <rateCoeff>
  2455. <Arrhenius>
  2456. <A>4.760000E+01</A>
  2457. <b>2.55</b>
  2458. <E units="cal/mol">16491.400000</E>
  2459. </Arrhenius>
  2460. </rateCoeff>
  2461. <reactants>C3H8:1.0 HO2:1</reactants>
  2462. <products>N-C3H7:1.0 H2O2:1</products>
  2463. </reaction>
  2464. <!-- reaction 0038 -->
  2465. <reaction id="0038" reversible="yes">
  2466. <equation>I-C3H7 + C3H8 [=] N-C3H7 + C3H8</equation>
  2467. <rateCoeff>
  2468. <Arrhenius>
  2469. <A>8.400000E-06</A>
  2470. <b>4.2</b>
  2471. <E units="cal/mol">8675.910000</E>
  2472. </Arrhenius>
  2473. </rateCoeff>
  2474. <reactants>I-C3H7:1.0 C3H8:1</reactants>
  2475. <products>N-C3H7:1.0 C3H8:1</products>
  2476. </reaction>
  2477. <!-- reaction 0039 -->
  2478. <reaction id="0039" reversible="yes" type="falloff">
  2479. <equation>C3H6 + H (+ M) [=] I-C3H7 (+ M)</equation>
  2480. <rateCoeff>
  2481. <Arrhenius>
  2482. <A>1.330000E+10</A>
  2483. <b>0.0</b>
  2484. <E units="cal/mol">1560.710000</E>
  2485. </Arrhenius>
  2486. <Arrhenius name="k0">
  2487. <A>8.700000E+36</A>
  2488. <b>-7.5</b>
  2489. <E units="cal/mol">4732.310000</E>
  2490. </Arrhenius>
  2491. <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  2492. <falloff type="Troe">1 1000 645.4 6844 </falloff>
  2493. </rateCoeff>
  2494. <reactants>C3H6:1.0 H:1</reactants>
  2495. <products>I-C3H7:1.0</products>
  2496. </reaction>
  2497. <!-- reaction 0040 -->
  2498. <reaction id="0040" reversible="yes">
  2499. <equation>I-C3H7 + O2 [=] C3H6 + HO2</equation>
  2500. <rateCoeff>
  2501. <Arrhenius>
  2502. <A>1.300000E+08</A>
  2503. <b>0.0</b>
  2504. <E units="cal/mol">0.000000</E>
  2505. </Arrhenius>
  2506. </rateCoeff>
  2507. <reactants>I-C3H7:1.0 O2:1</reactants>
  2508. <products>C3H6:1.0 HO2:1</products>
  2509. </reaction>
  2510. <!-- reaction 0041 -->
  2511. <reaction id="0041" reversible="yes" type="falloff">
  2512. <equation>N-C3H7 (+ M) [=] CH3 + C2H4 (+ M)</equation>
  2513. <rateCoeff>
  2514. <Arrhenius>
  2515. <A>1.230000E+13</A>
  2516. <b>-0.1</b>
  2517. <E units="cal/mol">30210.330000</E>
  2518. </Arrhenius>
  2519. <Arrhenius name="k0">
  2520. <A>5.490000E+46</A>
  2521. <b>-10.0</b>
  2522. <E units="cal/mol">35778.920000</E>
  2523. </Arrhenius>
  2524. <falloff type="Troe">-1.17 251 1e-15 1185 </falloff>
  2525. </rateCoeff>
  2526. <reactants>N-C3H7:1.0</reactants>
  2527. <products>CH3:1.0 C2H4:1</products>
  2528. </reaction>
  2529. <!-- reaction 0042 -->
  2530. <reaction id="0042" reversible="yes" type="falloff">
  2531. <equation>H + C3H6 (+ M) [=] N-C3H7 (+ M)</equation>
  2532. <rateCoeff>
  2533. <Arrhenius>
  2534. <A>1.330000E+10</A>
  2535. <b>0.0</b>
  2536. <E units="cal/mol">3260.040000</E>
  2537. </Arrhenius>
  2538. <Arrhenius name="k0">
  2539. <A>6.260000E+32</A>
  2540. <b>-6.66</b>
  2541. <E units="cal/mol">7000.480000</E>
  2542. </Arrhenius>
  2543. <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  2544. <falloff type="Troe">1 1000 1310 48100 </falloff>
  2545. </rateCoeff>
  2546. <reactants>H:1.0 C3H6:1</reactants>
  2547. <products>N-C3H7:1.0</products>
  2548. </reaction>
  2549. <!-- reaction 0043 -->
  2550. <reaction id="0043" reversible="yes">
  2551. <equation>N-C3H7 + O2 [=] C3H6 + HO2</equation>
  2552. <rateCoeff>
  2553. <Arrhenius>
  2554. <A>3.500000E+13</A>
  2555. <b>-1.6</b>
  2556. <E units="cal/mol">3500.000000</E>
  2557. </Arrhenius>
  2558. </rateCoeff>
  2559. <reactants>N-C3H7:1.0 O2:1</reactants>
  2560. <products>C3H6:1.0 HO2:1</products>
  2561. </reaction>
  2562. <!-- reaction 0044 -->
  2563. <reaction id="0044" reversible="yes">
  2564. <equation>N-C3H7 + O2 [=] C3H6OOH</equation>
  2565. <rateCoeff>
  2566. <Arrhenius>
  2567. <A>2.000000E+09</A>
  2568. <b>0.0</b>
  2569. <E units="cal/mol">0.000000</E>
  2570. </Arrhenius>
  2571. </rateCoeff>
  2572. <reactants>N-C3H7:1.0 O2:1</reactants>
  2573. <products>C3H6OOH:1.0</products>
  2574. </reaction>
  2575. <!-- reaction 0045 -->
  2576. <reaction id="0045" reversible="yes">
  2577. <equation>C3H6OOH [=] C3H6 + HO2</equation>
  2578. <rateCoeff>
  2579. <Arrhenius>
  2580. <A>2.500000E+35</A>
  2581. <b>-8.3</b>
  2582. <E units="cal/mol">22000.000000</E>
  2583. </Arrhenius>
  2584. </rateCoeff>
  2585. <reactants>C3H6OOH:1.0</reactants>
  2586. <products>C3H6:1.0 HO2:1</products>
  2587. </reaction>
  2588. <!-- reaction 0046 -->
  2589. <reaction id="0046" reversible="yes">
  2590. <equation>C3H6OOH + O2 [=] OC3H5OOH + OH</equation>
  2591. <rateCoeff>
  2592. <Arrhenius>
  2593. <A>1.500000E+05</A>
  2594. <b>0.0</b>
  2595. <E units="cal/mol">-7000.000000</E>
  2596. </Arrhenius>
  2597. </rateCoeff>
  2598. <reactants>C3H6OOH:1.0 O2:1</reactants>
  2599. <products>OC3H5OOH:1.0 OH:1</products>
  2600. </reaction>
  2601. <!-- reaction 0047 -->
  2602. <reaction id="0047" reversible="yes">
  2603. <equation>OC3H5OOH [=] CH2CHO + CH2O + OH</equation>
  2604. <rateCoeff>
  2605. <Arrhenius>
  2606. <A>1.000000E+15</A>
  2607. <b>0.0</b>
  2608. <E units="cal/mol">43000.000000</E>
  2609. </Arrhenius>
  2610. </rateCoeff>
  2611. <reactants>OC3H5OOH:1.0</reactants>
  2612. <products>CH2CHO:1.0 CH2O:1 OH:1</products>
  2613. </reaction>
  2614. <!-- reaction 0048 -->
  2615. <reaction id="0048" reversible="yes">
  2616. <equation>C6H5CH3 + OH [=] C6H5CH2 + H2O</equation>
  2617. <rateCoeff>
  2618. <Arrhenius>
  2619. <A>7.700000E+01</A>
  2620. <b>1.39</b>
  2621. <E units="cal/mol">-602.000000</E>
  2622. </Arrhenius>
  2623. </rateCoeff>
  2624. <reactants>C6H5CH3:1.0 OH:1</reactants>
  2625. <products>C6H5CH2:1.0 H2O:1</products>
  2626. </reaction>
  2627. <!-- reaction 0049 -->
  2628. <reaction id="0049" reversible="yes">
  2629. <equation>C6H5CH3 + O2 [=] C6H5CH2 + HO2</equation>
  2630. <rateCoeff>
  2631. <Arrhenius>
  2632. <A>1.500000E+03</A>
  2633. <b>2.0</b>
  2634. <E units="cal/mol">30000.000000</E>
  2635. </Arrhenius>
  2636. </rateCoeff>
  2637. <reactants>C6H5CH3:1.0 O2:1</reactants>
  2638. <products>C6H5CH2:1.0 HO2:1</products>
  2639. </reaction>
  2640. <!-- reaction 0050 -->
  2641. <reaction id="0050" reversible="yes">
  2642. <equation>C6H5CH2 + OH [=] C6H5CHO + H2</equation>
  2643. <rateCoeff>
  2644. <Arrhenius>
  2645. <A>3.000000E+11</A>
  2646. <b>0.0</b>
  2647. <E units="cal/mol">0.000000</E>
  2648. </Arrhenius>
  2649. </rateCoeff>
  2650. <reactants>C6H5CH2:1.0 OH:1</reactants>
  2651. <products>C6H5CHO:1.0 H2:1</products>
  2652. </reaction>
  2653. <!-- reaction 0051 -->
  2654. <reaction id="0051" reversible="yes">
  2655. <equation>C6H5CH2 + HO2 [=] C6H5CHO + H2O</equation>
  2656. <rateCoeff>
  2657. <Arrhenius>
  2658. <A>3.000000E+11</A>
  2659. <b>0.0</b>
  2660. <E units="cal/mol">0.000000</E>
  2661. </Arrhenius>
  2662. </rateCoeff>
  2663. <reactants>C6H5CH2:1.0 HO2:1</reactants>
  2664. <products>C6H5CHO:1.0 H2O:1</products>
  2665. </reaction>
  2666. <!-- reaction 0052 -->
  2667. <reaction id="0052" reversible="yes">
  2668. <equation>C6H5CH2 + O [=] C6H5CHO + H</equation>
  2669. <rateCoeff>
  2670. <Arrhenius>
  2671. <A>2.110000E+12</A>
  2672. <b>0.0</b>
  2673. <E units="cal/mol">0.000000</E>
  2674. </Arrhenius>
  2675. </rateCoeff>
  2676. <reactants>C6H5CH2:1.0 O:1</reactants>
  2677. <products>C6H5CHO:1.0 H:1</products>
  2678. </reaction>
  2679. <!-- reaction 0053 -->
  2680. <reaction id="0053" reversible="yes">
  2681. <equation>C6H5CH2 + O [=] C6H5 + CH2O</equation>
  2682. <rateCoeff>
  2683. <Arrhenius>
  2684. <A>5.950000E+10</A>
  2685. <b>0.0</b>
  2686. <E units="cal/mol">0.000000</E>
  2687. </Arrhenius>
  2688. </rateCoeff>
  2689. <reactants>C6H5CH2:1.0 O:1</reactants>
  2690. <products>C6H5:1.0 CH2O:1</products>
  2691. </reaction>
  2692. <!-- reaction 0054 -->
  2693. <reaction id="0054" reversible="yes" type="falloff">
  2694. <equation>C6H5CH3 (+ M) [=] C6H5CH2 + H (+ M)</equation>
  2695. <rateCoeff>
  2696. <Arrhenius>
  2697. <A>2.780000E+15</A>
  2698. <b>0.17</b>
  2699. <E units="cal/mol">91200.000000</E>
  2700. </Arrhenius>
  2701. <Arrhenius name="k0">
  2702. <A>1.000000E+95</A>
  2703. <b>-22.9</b>
  2704. <E units="cal/mol">99900.000000</E>
  2705. </Arrhenius>
  2706. <falloff type="Troe">0.0655 15.1 1e+10 7.6e+07 </falloff>
  2707. </rateCoeff>
  2708. <reactants>C6H5CH3:1.0</reactants>
  2709. <products>C6H5CH2:1.0 H:1</products>
  2710. </reaction>
  2711. <!-- reaction 0055 -->
  2712. <reaction id="0055" reversible="yes" type="falloff">
  2713. <equation>C6H5CH3 (+ M) [=] C6H5 + CH3 (+ M)</equation>
  2714. <rateCoeff>
  2715. <Arrhenius>
  2716. <A>1.950000E+27</A>
  2717. <b>-3.16</b>
  2718. <E units="cal/mol">107000.000000</E>
  2719. </Arrhenius>
  2720. <Arrhenius name="k0">
  2721. <A>1.000000E+95</A>
  2722. <b>-23.0</b>
  2723. <E units="cal/mol">122000.000000</E>
  2724. </Arrhenius>
  2725. <falloff type="Troe">0.705 1e+10 460 8.21e+09 </falloff>
  2726. </rateCoeff>
  2727. <reactants>C6H5CH3:1.0</reactants>
  2728. <products>C6H5:1.0 CH3:1</products>
  2729. </reaction>
  2730. <!-- reaction 0056 -->
  2731. <reaction id="0056" reversible="yes">
  2732. <equation>C6H5CH3 + H [=] C6H6 + CH3</equation>
  2733. <rateCoeff>
  2734. <Arrhenius>
  2735. <A>9.490000E+02</A>
  2736. <b>2.0</b>
  2737. <E units="cal/mol">944.000000</E>
  2738. </Arrhenius>
  2739. </rateCoeff>
  2740. <reactants>C6H5CH3:1.0 H:1</reactants>
  2741. <products>C6H6:1.0 CH3:1</products>
  2742. </reaction>
  2743. <!-- reaction 0057 -->
  2744. <reaction id="0057" reversible="yes">
  2745. <equation>C6H5CHO + H [=] C6H5CO + H2</equation>
  2746. <rateCoeff>
  2747. <Arrhenius>
  2748. <A>1.310000E+02</A>
  2749. <b>2.58</b>
  2750. <E units="cal/mol">1220.000000</E>
  2751. </Arrhenius>
  2752. </rateCoeff>
  2753. <reactants>C6H5CHO:1.0 H:1</reactants>
  2754. <products>C6H5CO:1.0 H2:1</products>
  2755. </reaction>
  2756. <!-- reaction 0058 -->
  2757. <reaction id="0058" reversible="yes">
  2758. <equation>C6H5CHO + OH [=] C6H5CO + H2O</equation>
  2759. <rateCoeff>
  2760. <Arrhenius>
  2761. <A>3.370000E+09</A>
  2762. <b>0.0</b>
  2763. <E units="cal/mol">-619.000000</E>
  2764. </Arrhenius>
  2765. </rateCoeff>
  2766. <reactants>C6H5CHO:1.0 OH:1</reactants>
  2767. <products>C6H5CO:1.0 H2O:1</products>
  2768. </reaction>
  2769. <!-- reaction 0059 -->
  2770. <reaction id="0059" reversible="yes">
  2771. <equation>C6H5 + CO [=] C6H5CO</equation>
  2772. <rateCoeff>
  2773. <Arrhenius>
  2774. <A>1.700000E+09</A>
  2775. <b>0.63</b>
  2776. <E units="cal/mol">16900.000000</E>
  2777. </Arrhenius>
  2778. </rateCoeff>
  2779. <reactants>C6H5:1.0 CO:1</reactants>
  2780. <products>C6H5CO:1.0</products>
  2781. </reaction>
  2782. <!-- reaction 0060 -->
  2783. <reaction id="0060" reversible="yes" type="falloff">
  2784. <equation>C6H5 + H (+ M) [=] C6H6 (+ M)</equation>
  2785. <rateCoeff>
  2786. <Arrhenius>
  2787. <A>1.000000E+13</A>
  2788. <b>0.0</b>
  2789. <E units="cal/mol">0.000000</E>
  2790. </Arrhenius>
  2791. <Arrhenius name="k0">
  2792. <A>6.600000E+71</A>
  2793. <b>-16.3</b>
  2794. <E units="cal/mol">7000.000000</E>
  2795. </Arrhenius>
  2796. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  2797. <falloff type="Troe">1 0.1 585 6110 </falloff>
  2798. </rateCoeff>
  2799. <reactants>C6H5:1.0 H:1</reactants>
  2800. <products>C6H6:1.0</products>
  2801. </reaction>
  2802. <!-- reaction 0061 -->
  2803. <reaction id="0061" reversible="yes">
  2804. <equation>C6H6 + H [=] C6H5 + H2</equation>
  2805. <rateCoeff>
  2806. <Arrhenius>
  2807. <A>2.500000E+11</A>
  2808. <b>0.0</b>
  2809. <E units="cal/mol">16000.000000</E>
  2810. </Arrhenius>
  2811. </rateCoeff>
  2812. <reactants>C6H6:1.0 H:1</reactants>
  2813. <products>C6H5:1.0 H2:1</products>
  2814. </reaction>
  2815. <!-- reaction 0062 -->
  2816. <reaction id="0062" reversible="yes">
  2817. <equation>C6H6 + O [=] C6H5 + OH</equation>
  2818. <rateCoeff>
  2819. <Arrhenius>
  2820. <A>2.000000E+10</A>
  2821. <b>0.0</b>
  2822. <E units="cal/mol">14700.000000</E>
  2823. </Arrhenius>
  2824. </rateCoeff>
  2825. <reactants>C6H6:1.0 O:1</reactants>
  2826. <products>C6H5:1.0 OH:1</products>
  2827. </reaction>
  2828. <!-- reaction 0063 -->
  2829. <reaction id="0063" reversible="yes">
  2830. <equation>C6H6 + OH [=] C6H5 + H2O</equation>
  2831. <rateCoeff>
  2832. <Arrhenius>
  2833. <A>1.200000E-03</A>
  2834. <b>4.1</b>
  2835. <E units="cal/mol">-301.000000</E>
  2836. </Arrhenius>
  2837. </rateCoeff>
  2838. <reactants>C6H6:1.0 OH:1</reactants>
  2839. <products>C6H5:1.0 H2O:1</products>
  2840. </reaction>
  2841. <!-- reaction 0064 -->
  2842. <reaction id="0064" reversible="yes">
  2843. <equation>C6H5 + O2 [=] C6H5O + O</equation>
  2844. <rateCoeff>
  2845. <Arrhenius>
  2846. <A>6.000000E+12</A>
  2847. <b>0.0</b>
  2848. <E units="cal/mol">11200.000000</E>
  2849. </Arrhenius>
  2850. </rateCoeff>
  2851. <reactants>C6H5:1.0 O2:1</reactants>
  2852. <products>C6H5O:1.0 O:1</products>
  2853. </reaction>
  2854. <!-- reaction 0065 -->
  2855. <reaction id="0065" reversible="yes">
  2856. <equation>C6H5O [=] CO + C5H5</equation>
  2857. <rateCoeff>
  2858. <Arrhenius>
  2859. <A>2.000000E+13</A>
  2860. <b>0.0</b>
  2861. <E units="cal/mol">35000.000000</E>
  2862. </Arrhenius>
  2863. </rateCoeff>
  2864. <reactants>C6H5O:1.0</reactants>
  2865. <products>CO:1.0 C5H5:1</products>
  2866. </reaction>
  2867. <!-- reaction 0066 -->
  2868. <reaction id="0066" reversible="yes">
  2869. <equation>C5H5 + O [=] C4H5-N + CO</equation>
  2870. <rateCoeff>
  2871. <Arrhenius>
  2872. <A>3.200000E+10</A>
  2873. <b>-0.17</b>
  2874. <E units="cal/mol">440.000000</E>
  2875. </Arrhenius>
  2876. </rateCoeff>
  2877. <reactants>C5H5:1.0 O:1</reactants>
  2878. <products>C4H5-N:1.0 CO:1</products>
  2879. </reaction>
  2880. <!-- reaction 0067 -->
  2881. <reaction id="0067" reversible="yes" type="plog">
  2882. <equation>C2H3 + C2H2 [=] C4H5-N</equation>
  2883. <rateCoeff>
  2884. <Arrhenius>
  2885. <A>1.100000E+28</A>
  2886. <b>-7.14</b>
  2887. <E units="cal/mol">5600.000000</E>
  2888. <P units="atm">0.0132</P>
  2889. </Arrhenius>
  2890. <Arrhenius>
  2891. <A>1.100000E+29</A>
  2892. <b>-7.33</b>
  2893. <E units="cal/mol">6200.000000</E>
  2894. <P units="atm">0.0263</P>
  2895. </Arrhenius>
  2896. <Arrhenius>
  2897. <A>2.400000E+28</A>
  2898. <b>-6.95</b>
  2899. <E units="cal/mol">5600.000000</E>
  2900. <P units="atm">0.12</P>
  2901. </Arrhenius>
  2902. <Arrhenius>
  2903. <A>9.300000E+35</A>
  2904. <b>-8.76</b>
  2905. <E units="cal/mol">12000.000000</E>
  2906. <P units="atm">1.0</P>
  2907. </Arrhenius>
  2908. <Arrhenius>
  2909. <A>8.100000E+34</A>
  2910. <b>-8.09</b>
  2911. <E units="cal/mol">13400.000000</E>
  2912. <P units="atm">10.0</P>
  2913. </Arrhenius>
  2914. </rateCoeff>
  2915. <reactants>C2H3:1.0 C2H2:1</reactants>
  2916. <products>C4H5-N:1.0</products>
  2917. </reaction>
  2918. <!-- reaction 0068 -->
  2919. <reaction id="0068" reversible="no">
  2920. <equation>NC7H16 + O2 =] NC7H15 + HO2</equation>
  2921. <rateCoeff>
  2922. <Arrhenius>
  2923. <A>9.000000E+10</A>
  2924. <b>0.0</b>
  2925. <E units="cal/mol">50424.099000</E>
  2926. </Arrhenius>
  2927. </rateCoeff>
  2928. <reactants>NC7H16:1.0 O2:1</reactants>
  2929. <products>NC7H15:1.0 HO2:1</products>
  2930. </reaction>
  2931. <!-- reaction 0069 -->
  2932. <reaction id="0069" reversible="no">
  2933. <equation>NC7H15 + HO2 =] NC7H16 + O2</equation>
  2934. <rateCoeff>
  2935. <Arrhenius>
  2936. <A>6.000000E+08</A>
  2937. <b>0.0</b>
  2938. <E units="cal/mol">1172.530000</E>
  2939. </Arrhenius>
  2940. </rateCoeff>
  2941. <reactants>NC7H15:1.0 HO2:1</reactants>
  2942. <products>NC7H16:1.0 O2:1</products>
  2943. </reaction>
  2944. <!-- reaction 0070 -->
  2945. <reaction id="0070" reversible="no">
  2946. <equation>NC7H16 + OH =] NC7H15 + H2O</equation>
  2947. <rateCoeff>
  2948. <Arrhenius>
  2949. <A>1.000000E+11</A>
  2950. <b>0.0</b>
  2951. <E units="cal/mol">2906.981000</E>
  2952. </Arrhenius>
  2953. </rateCoeff>
  2954. <reactants>NC7H16:1.0 OH:1</reactants>
  2955. <products>NC7H15:1.0 H2O:1</products>
  2956. </reaction>
  2957. <!-- reaction 0071 -->
  2958. <reaction id="0071" reversible="no">
  2959. <equation>NC7H16 + HO2 =] NC7H15 + H2O2</equation>
  2960. <rateCoeff>
  2961. <Arrhenius>
  2962. <A>6.000000E+09</A>
  2963. <b>0.0</b>
  2964. <E units="cal/mol">19534.197000</E>
  2965. </Arrhenius>
  2966. </rateCoeff>
  2967. <reactants>NC7H16:1.0 HO2:1</reactants>
  2968. <products>NC7H15:1.0 H2O2:1</products>
  2969. </reaction>
  2970. <!-- reaction 0072 -->
  2971. <reaction id="0072" reversible="no">
  2972. <equation>NC7H15 + O2 =] NC7H15OO</equation>
  2973. <rateCoeff>
  2974. <Arrhenius>
  2975. <A>9.000000E+09</A>
  2976. <b>0.0</b>
  2977. <E units="cal/mol">0.000000</E>
  2978. </Arrhenius>
  2979. </rateCoeff>
  2980. <reactants>NC7H15:1.0 O2:1</reactants>
  2981. <products>NC7H15OO:1.0</products>
  2982. </reaction>
  2983. <!-- reaction 0073 -->
  2984. <reaction id="0073" reversible="no">
  2985. <equation>NC7H15OO =] NC7H15 + O2</equation>
  2986. <rateCoeff>
  2987. <Arrhenius>
  2988. <A>1.250000E+15</A>
  2989. <b>0.0</b>
  2990. <E units="cal/mol">33510.800000</E>
  2991. </Arrhenius>
  2992. </rateCoeff>
  2993. <reactants>NC7H15OO:1.0</reactants>
  2994. <products>NC7H15:1.0 O2:1</products>
  2995. </reaction>
  2996. <!-- reaction 0074 -->
  2997. <reaction id="0074" reversible="yes">
  2998. <equation>NC7H15OO [=] NC7H14OOH</equation>
  2999. <rateCoeff>
  3000. <Arrhenius>
  3001. <A>1.200000E+11</A>
  3002. <b>0.0</b>
  3003. <E units="cal/mol">21350.315000</E>
  3004. </Arrhenius>
  3005. </rateCoeff>
  3006. <reactants>NC7H15OO:1.0</reactants>
  3007. <products>NC7H14OOH:1.0</products>
  3008. </reaction>
  3009. <!-- reaction 0075 -->
  3010. <reaction id="0075" reversible="no">
  3011. <equation>NC7H14OOH + O2 =] OONC7H14OOH</equation>
  3012. <rateCoeff>
  3013. <Arrhenius>
  3014. <A>1.000000E+10</A>
  3015. <b>0.0</b>
  3016. <E units="cal/mol">0.000000</E>
  3017. </Arrhenius>
  3018. </rateCoeff>
  3019. <reactants>NC7H14OOH:1.0 O2:1</reactants>
  3020. <products>OONC7H14OOH:1.0</products>
  3021. </reaction>
  3022. <!-- reaction 0076 -->
  3023. <reaction id="0076" reversible="no">
  3024. <equation>OONC7H14OOH =] NC7H14OOH + O2</equation>
  3025. <rateCoeff>
  3026. <Arrhenius>
  3027. <A>4.440000E+10</A>
  3028. <b>0.0</b>
  3029. <E units="cal/mol">22957.798000</E>
  3030. </Arrhenius>
  3031. </rateCoeff>
  3032. <reactants>OONC7H14OOH:1.0</reactants>
  3033. <products>NC7H14OOH:1.0 O2:1</products>
  3034. </reaction>
  3035. <!-- reaction 0077 -->
  3036. <reaction id="0077" reversible="no">
  3037. <equation>OONC7H14OOH =] NC7KET + OH</equation>
  3038. <rateCoeff>
  3039. <Arrhenius>
  3040. <A>2.000000E+11</A>
  3041. <b>0.0</b>
  3042. <E units="cal/mol">18345.971000</E>
  3043. </Arrhenius>
  3044. </rateCoeff>
  3045. <reactants>OONC7H14OOH:1.0</reactants>
  3046. <products>NC7KET:1.0 OH:1</products>
  3047. </reaction>
  3048. <!-- reaction 0078 -->
  3049. <reaction id="0078" reversible="no">
  3050. <equation>NC7KET =] OH + CH2O + NC5H11CO</equation>
  3051. <rateCoeff>
  3052. <Arrhenius>
  3053. <A>4.000000E+15</A>
  3054. <b>0.0</b>
  3055. <E units="cal/mol">39000.000000</E>
  3056. </Arrhenius>
  3057. </rateCoeff>
  3058. <reactants>NC7KET:1.0</reactants>
  3059. <products>OH:1.0 CH2O:1 NC5H11CO:1</products>
  3060. </reaction>
  3061. <!-- reaction 0079 -->
  3062. <reaction id="0079" reversible="no">
  3063. <equation>NC5H11CO + O2 =] IC3H7 + C2H3 + CO + HO2</equation>
  3064. <rateCoeff>
  3065. <Arrhenius>
  3066. <A>3.160000E+10</A>
  3067. <b>0.0</b>
  3068. <E units="cal/mol">10000.000000</E>
  3069. </Arrhenius>
  3070. </rateCoeff>
  3071. <reactants>NC5H11CO:1.0 O2:1</reactants>
  3072. <products>IC3H7:1.0 C2H3:1 CO:1 HO2:1</products>
  3073. </reaction>
  3074. <!-- reaction 0080 -->
  3075. <reaction id="0080" reversible="yes">
  3076. <equation>NC7H15OO [=] NC7H14 + HO2</equation>
  3077. <rateCoeff>
  3078. <Arrhenius>
  3079. <A>2.800000E+12</A>
  3080. <b>0.0</b>
  3081. <E units="cal/mol">28000.000000</E>
  3082. </Arrhenius>
  3083. </rateCoeff>
  3084. <reactants>NC7H15OO:1.0</reactants>
  3085. <products>NC7H14:1.0 HO2:1</products>
  3086. </reaction>
  3087. <!-- reaction 0081 -->
  3088. <reaction id="0081" reversible="no">
  3089. <equation>NC7H14 + O2 =] C3H6 + C2H5 + CH2O + HCO</equation>
  3090. <rateCoeff>
  3091. <Arrhenius>
  3092. <A>3.160000E+10</A>
  3093. <b>0.0</b>
  3094. <E units="cal/mol">10000.000000</E>
  3095. </Arrhenius>
  3096. </rateCoeff>
  3097. <reactants>NC7H14:1.0 O2:1</reactants>
  3098. <products>C3H6:1.0 C2H5:1 CH2O:1 HCO:1</products>
  3099. </reaction>
  3100. <!-- reaction 0082 -->
  3101. <reaction id="0082" reversible="no">
  3102. <equation>NC7H15 =] C3H6 + C2H5 + C2H4</equation>
  3103. <rateCoeff>
  3104. <Arrhenius>
  3105. <A>5.000000E+08</A>
  3106. <b>0.0</b>
  3107. <E units="cal/mol">10000.000000</E>
  3108. </Arrhenius>
  3109. </rateCoeff>
  3110. <reactants>NC7H15:1.0</reactants>
  3111. <products>C3H6:1.0 C2H5:1 C2H4:1</products>
  3112. </reaction>
  3113. <!-- reaction 0083 -->
  3114. <reaction id="0083" reversible="no">
  3115. <equation>IC8H18 + HO2 =] C8H17 + H2O2</equation>
  3116. <rateCoeff>
  3117. <Arrhenius>
  3118. <A>5.000000E+10</A>
  3119. <b>0.0</b>
  3120. <E units="cal/mol">18740.000000</E>
  3121. </Arrhenius>
  3122. </rateCoeff>
  3123. <reactants>IC8H18:1.0 HO2:1</reactants>
  3124. <products>C8H17:1.0 H2O2:1</products>
  3125. </reaction>
  3126. <!-- reaction 0084 -->
  3127. <reaction id="0084" reversible="no">
  3128. <equation>C8H17 + H2O2 =] IC8H18 + HO2</equation>
  3129. <rateCoeff>
  3130. <Arrhenius>
  3131. <A>5.000000E+09</A>
  3132. <b>0.0</b>
  3133. <E units="cal/mol">10400.000000</E>
  3134. </Arrhenius>
  3135. </rateCoeff>
  3136. <reactants>C8H17:1.0 H2O2:1</reactants>
  3137. <products>IC8H18:1.0 HO2:1</products>
  3138. </reaction>
  3139. <!-- reaction 0085 -->
  3140. <reaction id="0085" reversible="no">
  3141. <equation>IC8H18 + O2 =] C8H17 + HO2</equation>
  3142. <rateCoeff>
  3143. <Arrhenius>
  3144. <A>1.000000E+11</A>
  3145. <b>0.0</b>
  3146. <E units="cal/mol">50271.000000</E>
  3147. </Arrhenius>
  3148. </rateCoeff>
  3149. <reactants>IC8H18:1.0 O2:1</reactants>
  3150. <products>C8H17:1.0 HO2:1</products>
  3151. </reaction>
  3152. <!-- reaction 0086 -->
  3153. <reaction id="0086" reversible="no">
  3154. <equation>C8H17 + HO2 =] IC8H18 + O2</equation>
  3155. <rateCoeff>
  3156. <Arrhenius>
  3157. <A>2.000000E+09</A>
  3158. <b>0.0</b>
  3159. <E units="cal/mol">1475.000000</E>
  3160. </Arrhenius>
  3161. </rateCoeff>
  3162. <reactants>C8H17:1.0 HO2:1</reactants>
  3163. <products>IC8H18:1.0 O2:1</products>
  3164. </reaction>
  3165. <!-- reaction 0087 -->
  3166. <reaction id="0087" reversible="no">
  3167. <equation>IC8H18 + OH =] C8H17 + H2O</equation>
  3168. <rateCoeff>
  3169. <Arrhenius>
  3170. <A>1.460000E+05</A>
  3171. <b>2.03</b>
  3172. <E units="cal/mol">0.000000</E>
  3173. </Arrhenius>
  3174. </rateCoeff>
  3175. <reactants>IC8H18:1.0 OH:1</reactants>
  3176. <products>C8H17:1.0 H2O:1</products>
  3177. </reaction>
  3178. <!-- reaction 0088 -->
  3179. <reaction id="0088" reversible="no">
  3180. <equation>C8H17 + H2O =] IC8H18 + OH</equation>
  3181. <rateCoeff>
  3182. <Arrhenius>
  3183. <A>5.000000E+12</A>
  3184. <b>0.0</b>
  3185. <E units="cal/mol">25650.000000</E>
  3186. </Arrhenius>
  3187. </rateCoeff>
  3188. <reactants>C8H17:1.0 H2O:1</reactants>
  3189. <products>IC8H18:1.0 OH:1</products>
  3190. </reaction>
  3191. <!-- reaction 0089 -->
  3192. <reaction id="0089" reversible="no">
  3193. <equation>C8H17 =] IC3H7 + C3H6 + C2H4</equation>
  3194. <rateCoeff>
  3195. <Arrhenius>
  3196. <A>3.000000E+13</A>
  3197. <b>-1.27</b>
  3198. <E units="cal/mol">10000.000000</E>
  3199. </Arrhenius>
  3200. </rateCoeff>
  3201. <reactants>C8H17:1.0</reactants>
  3202. <products>IC3H7:1.0 C3H6:1 C2H4:1</products>
  3203. </reaction>
  3204. <!-- reaction 0090 -->
  3205. <reaction id="0090" reversible="no">
  3206. <equation>C8H17 + O2 =] C8H17O2</equation>
  3207. <rateCoeff>
  3208. <Arrhenius>
  3209. <A>2.500000E+09</A>
  3210. <b>0.0</b>
  3211. <E units="cal/mol">465.000000</E>
  3212. </Arrhenius>
  3213. </rateCoeff>
  3214. <reactants>C8H17:1.0 O2:1</reactants>
  3215. <products>C8H17O2:1.0</products>
  3216. </reaction>
  3217. <!-- reaction 0091 -->
  3218. <reaction id="0091" reversible="no">
  3219. <equation>C8H17O2 =] C8H17 + O2</equation>
  3220. <rateCoeff>
  3221. <Arrhenius>
  3222. <A>2.500000E+15</A>
  3223. <b>0.0</b>
  3224. <E units="cal/mol">31300.000000</E>
  3225. </Arrhenius>
  3226. </rateCoeff>
  3227. <reactants>C8H17O2:1.0</reactants>
  3228. <products>C8H17:1.0 O2:1</products>
  3229. </reaction>
  3230. <!-- reaction 0092 -->
  3231. <reaction id="0092" reversible="no">
  3232. <equation>C8H17O2 =] C8H16OOH</equation>
  3233. <rateCoeff>
  3234. <Arrhenius>
  3235. <A>2.860000E+10</A>
  3236. <b>1.23</b>
  3237. <E units="cal/mol">22000.000000</E>
  3238. </Arrhenius>
  3239. </rateCoeff>
  3240. <reactants>C8H17O2:1.0</reactants>
  3241. <products>C8H16OOH:1.0</products>
  3242. </reaction>
  3243. <!-- reaction 0093 -->
  3244. <reaction id="0093" reversible="no">
  3245. <equation>C8H16OOH =] C8H17O2</equation>
  3246. <rateCoeff>
  3247. <Arrhenius>
  3248. <A>1.372338E+08</A>
  3249. <b>1.2849540893983</b>
  3250. <E units="cal/mol">6835.560580</E>
  3251. </Arrhenius>
  3252. </rateCoeff>
  3253. <reactants>C8H16OOH:1.0</reactants>
  3254. <products>C8H17O2:1.0</products>
  3255. </reaction>
  3256. <!-- reaction 0094 -->
  3257. <reaction id="0094" reversible="yes" type="plog">
  3258. <equation>C8H17O2 [=] C8H16 + HO2</equation>
  3259. <rateCoeff>
  3260. <Arrhenius>
  3261. <A>2.000000E+14</A>
  3262. <b>0.0</b>
  3263. <E units="cal/mol">26056.000000</E>
  3264. <P units="atm">10.0</P>
  3265. </Arrhenius>
  3266. <Arrhenius>
  3267. <A>2.500000E+14</A>
  3268. <b>0.0</b>
  3269. <E units="cal/mol">26056.000000</E>
  3270. <P units="atm">20.0</P>
  3271. </Arrhenius>
  3272. <Arrhenius>
  3273. <A>3.500000E+14</A>
  3274. <b>0.0</b>
  3275. <E units="cal/mol">26056.000000</E>
  3276. <P units="atm">40.0</P>
  3277. </Arrhenius>
  3278. </rateCoeff>
  3279. <reactants>C8H17O2:1.0</reactants>
  3280. <products>C8H16:1.0 HO2:1</products>
  3281. </reaction>
  3282. <!-- reaction 0095 -->
  3283. <reaction id="0095" reversible="no">
  3284. <equation>C8H16OOH + O2 =] C8H16OOH-O2</equation>
  3285. <rateCoeff>
  3286. <Arrhenius>
  3287. <A>3.000000E+11</A>
  3288. <b>0.0</b>
  3289. <E units="cal/mol">0.000000</E>
  3290. </Arrhenius>
  3291. </rateCoeff>
  3292. <reactants>C8H16OOH:1.0 O2:1</reactants>
  3293. <products>C8H16OOH-O2:1.0</products>
  3294. </reaction>
  3295. <!-- reaction 0096 -->
  3296. <reaction id="0096" reversible="no">
  3297. <equation>C8H16OOH-O2 =] C8H16OOH + O2</equation>
  3298. <rateCoeff>
  3299. <Arrhenius>
  3300. <A>2.000000E+15</A>
  3301. <b>0.0</b>
  3302. <E units="cal/mol">33900.000000</E>
  3303. </Arrhenius>
  3304. </rateCoeff>
  3305. <reactants>C8H16OOH-O2:1.0</reactants>
  3306. <products>C8H16OOH:1.0 O2:1</products>
  3307. </reaction>
  3308. <!-- reaction 0097 -->
  3309. <reaction id="0097" reversible="yes">
  3310. <equation>C8H16OOH-O2 [=] IC8KET + OH</equation>
  3311. <rateCoeff>
  3312. <Arrhenius>
  3313. <A>2.530000E+12</A>
  3314. <b>0.0</b>
  3315. <E units="cal/mol">26000.000000</E>
  3316. </Arrhenius>
  3317. </rateCoeff>
  3318. <reactants>C8H16OOH-O2:1.0</reactants>
  3319. <products>IC8KET:1.0 OH:1</products>
  3320. </reaction>
  3321. <!-- reaction 0098 -->
  3322. <reaction id="0098" reversible="no">
  3323. <equation>C8H16 + O2 =] IC3H7 + CH4 + C2H2 + CH2O + HCO</equation>
  3324. <rateCoeff>
  3325. <Arrhenius>
  3326. <A>3.160000E+10</A>
  3327. <b>0.0</b>
  3328. <E units="cal/mol">10000.000000</E>
  3329. </Arrhenius>
  3330. </rateCoeff>
  3331. <reactants>C8H16:1.0 O2:1</reactants>
  3332. <products>IC3H7:1.0 CH4:1 C2H2:1 CH2O:1 HCO:1</products>
  3333. </reaction>
  3334. <!-- reaction 0099 -->
  3335. <reaction id="0099" reversible="no">
  3336. <equation>IC8KET =] CH2O + CH3 + OH + C4H8-1 + CH2CO</equation>
  3337. <rateCoeff>
  3338. <Arrhenius>
  3339. <A>1.000000E+16</A>
  3340. <b>0.0</b>
  3341. <E units="cal/mol">41600.000000</E>
  3342. </Arrhenius>
  3343. </rateCoeff>
  3344. <reactants>IC8KET:1.0</reactants>
  3345. <products>CH2O:1.0 CH3:1 OH:1 C4H8-1:1 CH2CO:1</products>
  3346. </reaction>
  3347. <!-- reaction 0100 -->
  3348. <reaction id="0100" reversible="yes" type="threeBody">
  3349. <equation>H2 + M [=] H + H + M</equation>
  3350. <rateCoeff>
  3351. <Arrhenius>
  3352. <A>4.577000E+16</A>
  3353. <b>-1.4</b>
  3354. <E units="cal/mol">104400.000000</E>
  3355. </Arrhenius>
  3356. <efficiencies default="1.0">CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0</efficiencies>
  3357. </rateCoeff>
  3358. <reactants>H2:1.0</reactants>
  3359. <products>H:2.0</products>
  3360. </reaction>
  3361. <!-- reaction 0101 -->
  3362. <reaction id="0101" reversible="yes">
  3363. <equation>H2 + O [=] H + OH</equation>
  3364. <rateCoeff>
  3365. <Arrhenius>
  3366. <A>5.080000E+01</A>
  3367. <b>2.67</b>
  3368. <E units="cal/mol">6292.000000</E>
  3369. </Arrhenius>
  3370. </rateCoeff>
  3371. <reactants>H2:1.0 O:1</reactants>
  3372. <products>H:1.0 OH:1</products>
  3373. </reaction>
  3374. <!-- reaction 0102 -->
  3375. <reaction id="0102" reversible="yes">
  3376. <equation>H2 + OH [=] H + H2O</equation>
  3377. <rateCoeff>
  3378. <Arrhenius>
  3379. <A>4.380000E+10</A>
  3380. <b>0.0</b>
  3381. <E units="cal/mol">6990.000000</E>
  3382. </Arrhenius>
  3383. </rateCoeff>
  3384. <reactants>H2:1.0 OH:1</reactants>
  3385. <products>H:1.0 H2O:1</products>
  3386. </reaction>
  3387. <!-- reaction 0103 -->
  3388. <reaction id="0103" reversible="yes" type="threeBody">
  3389. <equation>O + O + M [=] O2 + M</equation>
  3390. <rateCoeff>
  3391. <Arrhenius>
  3392. <A>6.165000E+09</A>
  3393. <b>-0.5</b>
  3394. <E units="cal/mol">0.000000</E>
  3395. </Arrhenius>
  3396. <efficiencies default="1.0">CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0</efficiencies>
  3397. </rateCoeff>
  3398. <reactants>O:2.0</reactants>
  3399. <products>O2:1.0</products>
  3400. </reaction>
  3401. <!-- reaction 0104 -->
  3402. <reaction id="0104" reversible="yes">
  3403. <equation>O2 + H [=] O + OH</equation>
  3404. <rateCoeff>
  3405. <Arrhenius>
  3406. <A>1.040000E+11</A>
  3407. <b>0.0</b>
  3408. <E units="cal/mol">15286.000000</E>
  3409. </Arrhenius>
  3410. </rateCoeff>
  3411. <reactants>O2:1.0 H:1</reactants>
  3412. <products>O:1.0 OH:1</products>
  3413. </reaction>
  3414. <!-- reaction 0105 -->
  3415. <reaction id="0105" reversible="yes" type="threeBody">
  3416. <equation>H + OH + M [=] H2O + M</equation>
  3417. <rateCoeff>
  3418. <Arrhenius>
  3419. <A>3.500000E+16</A>
  3420. <b>-2.0</b>
  3421. <E units="cal/mol">0.000000</E>
  3422. </Arrhenius>
  3423. <efficiencies default="1.0">CH4:2.0 H2:0.73 H2O:3.65</efficiencies>
  3424. </rateCoeff>
  3425. <reactants>H:1.0 OH:1</reactants>
  3426. <products>H2O:1.0</products>
  3427. </reaction>
  3428. <!-- reaction 0106 -->
  3429. <reaction id="0106" reversible="yes">
  3430. <equation>O + H2O [=] OH + OH</equation>
  3431. <rateCoeff>
  3432. <Arrhenius>
  3433. <A>6.700000E+04</A>
  3434. <b>1.704</b>
  3435. <E units="cal/mol">14986.800000</E>
  3436. </Arrhenius>
  3437. </rateCoeff>
  3438. <reactants>O:1.0 H2O:1</reactants>
  3439. <products>OH:2.0</products>
  3440. </reaction>
  3441. <!-- reaction 0107 -->
  3442. <reaction id="0107" reversible="yes" type="threeBody">
  3443. <equation>O + H + M [=] OH + M</equation>
  3444. <rateCoeff>
  3445. <Arrhenius>
  3446. <A>4.714000E+12</A>
  3447. <b>-1.0</b>
  3448. <E units="cal/mol">0.000000</E>
  3449. </Arrhenius>
  3450. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0</efficiencies>
  3451. </rateCoeff>
  3452. <reactants>O:1.0 H:1</reactants>
  3453. <products>OH:1.0</products>
  3454. </reaction>
  3455. <!-- reaction 0108 -->
  3456. <reaction id="0108" reversible="yes" type="falloff">
  3457. <equation>H2O2 (+ M) [=] OH + OH (+ M)</equation>
  3458. <rateCoeff>
  3459. <Arrhenius>
  3460. <A>2.000000E+12</A>
  3461. <b>0.9</b>
  3462. <E units="cal/mol">48749.000000</E>
  3463. </Arrhenius>
  3464. <Arrhenius name="k0">
  3465. <A>2.490000E+21</A>
  3466. <b>-2.3</b>
  3467. <E units="cal/mol">48749.000000</E>
  3468. </Arrhenius>
  3469. <efficiencies default="1.0">CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 O2:1.2</efficiencies>
  3470. <falloff type="Troe">0.43 1e-30 1e+30 </falloff>
  3471. </rateCoeff>
  3472. <reactants>H2O2:1.0</reactants>
  3473. <products>OH:2.0</products>
  3474. </reaction>
  3475. <!-- reaction 0109 -->
  3476. <reaction id="0109" reversible="yes">
  3477. <equation>H2O2 + H [=] H2O + OH</equation>
  3478. <rateCoeff>
  3479. <Arrhenius>
  3480. <A>2.410000E+10</A>
  3481. <b>0.0</b>
  3482. <E units="cal/mol">3970.000000</E>
  3483. </Arrhenius>
  3484. </rateCoeff>
  3485. <reactants>H2O2:1.0 H:1</reactants>
  3486. <products>H2O:1.0 OH:1</products>
  3487. </reaction>
  3488. <!-- reaction 0110 -->
  3489. <reaction id="0110" reversible="yes">
  3490. <equation>H2O2 + H [=] H2 + HO2</equation>
  3491. <rateCoeff>
  3492. <Arrhenius>
  3493. <A>2.150000E+07</A>
  3494. <b>1.0</b>
  3495. <E units="cal/mol">6000.000000</E>
  3496. </Arrhenius>
  3497. </rateCoeff>
  3498. <reactants>H2O2:1.0 H:1</reactants>
  3499. <products>H2:1.0 HO2:1</products>
  3500. </reaction>
  3501. <!-- reaction 0111 -->
  3502. <reaction id="0111" reversible="yes">
  3503. <equation>H2O2 + O [=] OH + HO2</equation>
  3504. <rateCoeff>
  3505. <Arrhenius>
  3506. <A>9.550000E+03</A>
  3507. <b>2.0</b>
  3508. <E units="cal/mol">3970.000000</E>
  3509. </Arrhenius>
  3510. </rateCoeff>
  3511. <reactants>H2O2:1.0 O:1</reactants>
  3512. <products>OH:1.0 HO2:1</products>
  3513. </reaction>
  3514. <!-- reaction 0112 -->
  3515. <reaction id="0112" reversible="yes" duplicate="yes">
  3516. <equation>H2O2 + OH [=] H2O + HO2</equation>
  3517. <rateCoeff>
  3518. <Arrhenius>
  3519. <A>1.740000E+09</A>
  3520. <b>0.0</b>
  3521. <E units="cal/mol">318.000000</E>
  3522. </Arrhenius>
  3523. </rateCoeff>
  3524. <reactants>H2O2:1.0 OH:1</reactants>
  3525. <products>H2O:1.0 HO2:1</products>
  3526. </reaction>
  3527. <!-- reaction 0113 -->
  3528. <reaction id="0113" reversible="yes" duplicate="yes">
  3529. <equation>H2O2 + OH [=] H2O + HO2</equation>
  3530. <rateCoeff>
  3531. <Arrhenius>
  3532. <A>7.590000E+10</A>
  3533. <b>0.0</b>
  3534. <E units="cal/mol">7269.000000</E>
  3535. </Arrhenius>
  3536. </rateCoeff>
  3537. <reactants>H2O2:1.0 OH:1</reactants>
  3538. <products>H2O:1.0 HO2:1</products>
  3539. </reaction>
  3540. <!-- reaction 0114 -->
  3541. <reaction id="0114" reversible="yes">
  3542. <equation>HO2 + H [=] OH + OH</equation>
  3543. <rateCoeff>
  3544. <Arrhenius>
  3545. <A>7.079000E+10</A>
  3546. <b>0.0</b>
  3547. <E units="cal/mol">295.000000</E>
  3548. </Arrhenius>
  3549. </rateCoeff>
  3550. <reactants>HO2:1.0 H:1</reactants>
  3551. <products>OH:2.0</products>
  3552. </reaction>
  3553. <!-- reaction 0115 -->
  3554. <reaction id="0115" reversible="yes">
  3555. <equation>HO2 + H [=] H2 + O2</equation>
  3556. <rateCoeff>
  3557. <Arrhenius>
  3558. <A>1.140200E+07</A>
  3559. <b>1.0827</b>
  3560. <E units="cal/mol">553.780000</E>
  3561. </Arrhenius>
  3562. </rateCoeff>
  3563. <reactants>HO2:1.0 H:1</reactants>
  3564. <products>H2:1.0 O2:1</products>
  3565. </reaction>
  3566. <!-- reaction 0116 -->
  3567. <reaction id="0116" reversible="yes">
  3568. <equation>HO2 + O [=] OH + O2</equation>
  3569. <rateCoeff>
  3570. <Arrhenius>
  3571. <A>3.250000E+10</A>
  3572. <b>0.0</b>
  3573. <E units="cal/mol">0.000000</E>
  3574. </Arrhenius>
  3575. </rateCoeff>
  3576. <reactants>HO2:1.0 O:1</reactants>
  3577. <products>OH:1.0 O2:1</products>
  3578. </reaction>
  3579. <!-- reaction 0117 -->
  3580. <reaction id="0117" reversible="yes" duplicate="yes">
  3581. <equation>OH + HO2 [=] H2O + O2</equation>
  3582. <rateCoeff>
  3583. <Arrhenius>
  3584. <A>7.000000E+09</A>
  3585. <b>0.0</b>
  3586. <E units="cal/mol">-1092.960000</E>
  3587. </Arrhenius>
  3588. </rateCoeff>
  3589. <reactants>OH:1.0 HO2:1</reactants>
  3590. <products>H2O:1.0 O2:1</products>
  3591. </reaction>
  3592. <!-- reaction 0118 -->
  3593. <reaction id="0118" reversible="yes" duplicate="yes">
  3594. <equation>OH + HO2 [=] H2O + O2</equation>
  3595. <rateCoeff>
  3596. <Arrhenius>
  3597. <A>4.500000E+11</A>
  3598. <b>0.0</b>
  3599. <E units="cal/mol">10929.600000</E>
  3600. </Arrhenius>
  3601. </rateCoeff>
  3602. <reactants>OH:1.0 HO2:1</reactants>
  3603. <products>H2O:1.0 O2:1</products>
  3604. </reaction>
  3605. <!-- reaction 0119 -->
  3606. <reaction id="0119" reversible="yes" duplicate="yes">
  3607. <equation>HO2 + HO2 [=] H2O2 + O2</equation>
  3608. <rateCoeff>
  3609. <Arrhenius>
  3610. <A>1.000000E+11</A>
  3611. <b>0.0</b>
  3612. <E units="cal/mol">11040.883200</E>
  3613. </Arrhenius>
  3614. </rateCoeff>
  3615. <reactants>HO2:2.0</reactants>
  3616. <products>H2O2:1.0 O2:1</products>
  3617. </reaction>
  3618. <!-- reaction 0120 -->
  3619. <reaction id="0120" reversible="yes" duplicate="yes">
  3620. <equation>HO2 + HO2 [=] H2O2 + O2</equation>
  3621. <rateCoeff>
  3622. <Arrhenius>
  3623. <A>1.900000E+08</A>
  3624. <b>0.0</b>
  3625. <E units="cal/mol">-1408.924800</E>
  3626. </Arrhenius>
  3627. </rateCoeff>
  3628. <reactants>HO2:2.0</reactants>
  3629. <products>H2O2:1.0 O2:1</products>
  3630. </reaction>
  3631. <!-- reaction 0121 -->
  3632. <reaction id="0121" reversible="yes" type="falloff">
  3633. <equation>H + O2 (+ M) [=] HO2 (+ M)</equation>
  3634. <rateCoeff>
  3635. <Arrhenius>
  3636. <A>4.650000E+09</A>
  3637. <b>0.44</b>
  3638. <E units="cal/mol">0.000000</E>
  3639. </Arrhenius>
  3640. <Arrhenius name="k0">
  3641. <A>1.737000E+13</A>
  3642. <b>-1.23</b>
  3643. <E units="cal/mol">0.000000</E>
  3644. </Arrhenius>
  3645. <efficiencies default="1.0">CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0</efficiencies>
  3646. <falloff type="Troe">0.67 1e-30 1e+30 1e+30 </falloff>
  3647. </rateCoeff>
  3648. <reactants>H:1.0 O2:1</reactants>
  3649. <products>HO2:1.0</products>
  3650. </reaction>
  3651. <!-- reaction 0122 -->
  3652. <reaction id="0122" reversible="yes" type="falloff">
  3653. <equation>CO + O (+ M) [=] CO2 (+ M)</equation>
  3654. <rateCoeff>
  3655. <Arrhenius>
  3656. <A>1.362000E+07</A>
  3657. <b>0.0</b>
  3658. <E units="cal/mol">2384.000000</E>
  3659. </Arrhenius>
  3660. <Arrhenius name="k0">
  3661. <A>1.173000E+18</A>
  3662. <b>-2.79</b>
  3663. <E units="cal/mol">4191.000000</E>
  3664. </Arrhenius>
  3665. <efficiencies default="1.0">CO:1.75 CO2:3.6 H2:2.0 H2O:12.0</efficiencies>
  3666. <falloff type="Lindemann"/>
  3667. </rateCoeff>
  3668. <reactants>CO:1.0 O:1</reactants>
  3669. <products>CO2:1.0</products>
  3670. </reaction>
  3671. <!-- reaction 0123 -->
  3672. <reaction id="0123" reversible="yes" duplicate="yes">
  3673. <equation>CO + OH [=] CO2 + H</equation>
  3674. <rateCoeff>
  3675. <Arrhenius>
  3676. <A>7.015000E+01</A>
  3677. <b>2.053</b>
  3678. <E units="cal/mol">-355.700000</E>
  3679. </Arrhenius>
  3680. </rateCoeff>
  3681. <reactants>CO:1.0 OH:1</reactants>
  3682. <products>CO2:1.0 H:1</products>
  3683. </reaction>
  3684. <!-- reaction 0124 -->
  3685. <reaction id="0124" reversible="yes" duplicate="yes">
  3686. <equation>CO + OH [=] CO2 + H</equation>
  3687. <rateCoeff>
  3688. <Arrhenius>
  3689. <A>5.757000E+09</A>
  3690. <b>-0.664</b>
  3691. <E units="cal/mol">331.800000</E>
  3692. </Arrhenius>
  3693. </rateCoeff>
  3694. <reactants>CO:1.0 OH:1</reactants>
  3695. <products>CO2:1.0 H:1</products>
  3696. </reaction>
  3697. <!-- reaction 0125 -->
  3698. <reaction id="0125" reversible="yes">
  3699. <equation>CO + HO2 [=] CO2 + OH</equation>
  3700. <rateCoeff>
  3701. <Arrhenius>
  3702. <A>1.570000E+02</A>
  3703. <b>2.18</b>
  3704. <E units="cal/mol">17940.000000</E>
  3705. </Arrhenius>
  3706. </rateCoeff>
  3707. <reactants>CO:1.0 HO2:1</reactants>
  3708. <products>CO2:1.0 OH:1</products>
  3709. </reaction>
  3710. <!-- reaction 0126 -->
  3711. <reaction id="0126" reversible="yes">
  3712. <equation>CO + O2 [=] CO2 + O</equation>
  3713. <rateCoeff>
  3714. <Arrhenius>
  3715. <A>1.119000E+09</A>
  3716. <b>0.0</b>
  3717. <E units="cal/mol">47700.000000</E>
  3718. </Arrhenius>
  3719. </rateCoeff>
  3720. <reactants>CO:1.0 O2:1</reactants>
  3721. <products>CO2:1.0 O:1</products>
  3722. </reaction>
  3723. <!-- reaction 0127 -->
  3724. <reaction id="0127" reversible="yes" type="falloff">
  3725. <equation>CH3 + H (+ M) [=] CH4 (+ M)</equation>
  3726. <rateCoeff>
  3727. <Arrhenius>
  3728. <A>1.270000E+13</A>
  3729. <b>-0.63</b>
  3730. <E units="cal/mol">383.000000</E>
  3731. </Arrhenius>
  3732. <Arrhenius name="k0">
  3733. <A>2.477000E+27</A>
  3734. <b>-4.76</b>
  3735. <E units="cal/mol">2440.000000</E>
  3736. </Arrhenius>
  3737. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  3738. <falloff type="Troe">0.783 74 2941 6964 </falloff>
  3739. </rateCoeff>
  3740. <reactants>CH3:1.0 H:1</reactants>
  3741. <products>CH4:1.0</products>
  3742. </reaction>
  3743. <!-- reaction 0128 -->
  3744. <reaction id="0128" reversible="yes">
  3745. <equation>CH4 + H [=] CH3 + H2</equation>
  3746. <rateCoeff>
  3747. <Arrhenius>
  3748. <A>6.140000E+02</A>
  3749. <b>2.5</b>
  3750. <E units="cal/mol">9587.000000</E>
  3751. </Arrhenius>
  3752. </rateCoeff>
  3753. <reactants>CH4:1.0 H:1</reactants>
  3754. <products>CH3:1.0 H2:1</products>
  3755. </reaction>
  3756. <!-- reaction 0129 -->
  3757. <reaction id="0129" reversible="yes">
  3758. <equation>CH4 + O [=] CH3 + OH</equation>
  3759. <rateCoeff>
  3760. <Arrhenius>
  3761. <A>1.020000E+06</A>
  3762. <b>1.5</b>
  3763. <E units="cal/mol">8600.000000</E>
  3764. </Arrhenius>
  3765. </rateCoeff>
  3766. <reactants>CH4:1.0 O:1</reactants>
  3767. <products>CH3:1.0 OH:1</products>
  3768. </reaction>
  3769. <!-- reaction 0130 -->
  3770. <reaction id="0130" reversible="yes">
  3771. <equation>CH4 + OH [=] CH3 + H2O</equation>
  3772. <rateCoeff>
  3773. <Arrhenius>
  3774. <A>5.830000E+01</A>
  3775. <b>2.6</b>
  3776. <E units="cal/mol">2190.000000</E>
  3777. </Arrhenius>
  3778. </rateCoeff>
  3779. <reactants>CH4:1.0 OH:1</reactants>
  3780. <products>CH3:1.0 H2O:1</products>
  3781. </reaction>
  3782. <!-- reaction 0131 -->
  3783. <reaction id="0131" reversible="yes">
  3784. <equation>CH4 + HO2 [=] CH3 + H2O2</equation>
  3785. <rateCoeff>
  3786. <Arrhenius>
  3787. <A>1.130000E-02</A>
  3788. <b>3.74</b>
  3789. <E units="cal/mol">21010.000000</E>
  3790. </Arrhenius>
  3791. </rateCoeff>
  3792. <reactants>CH4:1.0 HO2:1</reactants>
  3793. <products>CH3:1.0 H2O2:1</products>
  3794. </reaction>
  3795. <!-- reaction 0132 -->
  3796. <reaction id="0132" reversible="yes">
  3797. <equation>CH3 + HO2 [=] CH4 + O2</equation>
  3798. <rateCoeff>
  3799. <Arrhenius>
  3800. <A>1.160000E+02</A>
  3801. <b>2.23</b>
  3802. <E units="cal/mol">-3022.000000</E>
  3803. </Arrhenius>
  3804. </rateCoeff>
  3805. <reactants>CH3:1.0 HO2:1</reactants>
  3806. <products>CH4:1.0 O2:1</products>
  3807. </reaction>
  3808. <!-- reaction 0133 -->
  3809. <reaction id="0133" reversible="yes">
  3810. <equation>CH4 + CH2 [=] CH3 + CH3</equation>
  3811. <rateCoeff>
  3812. <Arrhenius>
  3813. <A>2.460000E+03</A>
  3814. <b>2.0</b>
  3815. <E units="cal/mol">8270.000000</E>
  3816. </Arrhenius>
  3817. </rateCoeff>
  3818. <reactants>CH4:1.0 CH2:1</reactants>
  3819. <products>CH3:2.0</products>
  3820. </reaction>
  3821. <!-- reaction 0134 -->
  3822. <reaction id="0134" reversible="yes" type="falloff">
  3823. <equation>CH2 + H (+ M) [=] CH3 (+ M)</equation>
  3824. <rateCoeff>
  3825. <Arrhenius>
  3826. <A>2.500000E+13</A>
  3827. <b>-0.8</b>
  3828. <E units="cal/mol">0.000000</E>
  3829. </Arrhenius>
  3830. <Arrhenius name="k0">
  3831. <A>3.200000E+21</A>
  3832. <b>-3.14</b>
  3833. <E units="cal/mol">1230.000000</E>
  3834. </Arrhenius>
  3835. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  3836. <falloff type="Troe">0.68 78 1995 5590 </falloff>
  3837. </rateCoeff>
  3838. <reactants>CH2:1.0 H:1</reactants>
  3839. <products>CH3:1.0</products>
  3840. </reaction>
  3841. <!-- reaction 0135 -->
  3842. <reaction id="0135" reversible="yes">
  3843. <equation>CH2 + O2 [=] HCO + OH</equation>
  3844. <rateCoeff>
  3845. <Arrhenius>
  3846. <A>1.060000E+10</A>
  3847. <b>0.0</b>
  3848. <E units="cal/mol">1500.000000</E>
  3849. </Arrhenius>
  3850. </rateCoeff>
  3851. <reactants>CH2:1.0 O2:1</reactants>
  3852. <products>HCO:1.0 OH:1</products>
  3853. </reaction>
  3854. <!-- reaction 0136 -->
  3855. <reaction id="0136" reversible="no">
  3856. <equation>CH2 + O2 =] CO2 + H + H</equation>
  3857. <rateCoeff>
  3858. <Arrhenius>
  3859. <A>2.640000E+09</A>
  3860. <b>0.0</b>
  3861. <E units="cal/mol">1500.000000</E>
  3862. </Arrhenius>
  3863. </rateCoeff>
  3864. <reactants>CH2:1.0 O2:1</reactants>
  3865. <products>CO2:1.0 H:2</products>
  3866. </reaction>
  3867. <!-- reaction 0137 -->
  3868. <reaction id="0137" reversible="no">
  3869. <equation>CH2 + O =] CO + H + H</equation>
  3870. <rateCoeff>
  3871. <Arrhenius>
  3872. <A>5.000000E+10</A>
  3873. <b>0.0</b>
  3874. <E units="cal/mol">0.000000</E>
  3875. </Arrhenius>
  3876. </rateCoeff>
  3877. <reactants>CH2:1.0 O:1</reactants>
  3878. <products>CO:1.0 H:2</products>
  3879. </reaction>
  3880. <!-- reaction 0138 -->
  3881. <reaction id="0138" reversible="yes">
  3882. <equation>CH2 + H [=] CH + H2</equation>
  3883. <rateCoeff>
  3884. <Arrhenius>
  3885. <A>3.000000E+10</A>
  3886. <b>0.0</b>
  3887. <E units="cal/mol">0.000000</E>
  3888. </Arrhenius>
  3889. </rateCoeff>
  3890. <reactants>CH2:1.0 H:1</reactants>
  3891. <products>CH:1.0 H2:1</products>
  3892. </reaction>
  3893. <!-- reaction 0139 -->
  3894. <reaction id="0139" reversible="yes">
  3895. <equation>CH2 + OH [=] CH + H2O</equation>
  3896. <rateCoeff>
  3897. <Arrhenius>
  3898. <A>1.130000E+04</A>
  3899. <b>2.0</b>
  3900. <E units="cal/mol">3000.000000</E>
  3901. </Arrhenius>
  3902. </rateCoeff>
  3903. <reactants>CH2:1.0 OH:1</reactants>
  3904. <products>CH:1.0 H2O:1</products>
  3905. </reaction>
  3906. <!-- reaction 0140 -->
  3907. <reaction id="0140" reversible="yes">
  3908. <equation>CH + O2 [=] HCO + O</equation>
  3909. <rateCoeff>
  3910. <Arrhenius>
  3911. <A>3.300000E+10</A>
  3912. <b>0.0</b>
  3913. <E units="cal/mol">0.000000</E>
  3914. </Arrhenius>
  3915. </rateCoeff>
  3916. <reactants>CH:1.0 O2:1</reactants>
  3917. <products>HCO:1.0 O:1</products>
  3918. </reaction>
  3919. <!-- reaction 0141 -->
  3920. <reaction id="0141" reversible="yes">
  3921. <equation>CH + O [=] CO + H</equation>
  3922. <rateCoeff>
  3923. <Arrhenius>
  3924. <A>5.700000E+10</A>
  3925. <b>0.0</b>
  3926. <E units="cal/mol">0.000000</E>
  3927. </Arrhenius>
  3928. </rateCoeff>
  3929. <reactants>CH:1.0 O:1</reactants>
  3930. <products>CO:1.0 H:1</products>
  3931. </reaction>
  3932. <!-- reaction 0142 -->
  3933. <reaction id="0142" reversible="yes">
  3934. <equation>CH + OH [=] HCO + H</equation>
  3935. <rateCoeff>
  3936. <Arrhenius>
  3937. <A>3.000000E+10</A>
  3938. <b>0.0</b>
  3939. <E units="cal/mol">0.000000</E>
  3940. </Arrhenius>
  3941. </rateCoeff>
  3942. <reactants>CH:1.0 OH:1</reactants>
  3943. <products>HCO:1.0 H:1</products>
  3944. </reaction>
  3945. <!-- reaction 0143 -->
  3946. <reaction id="0143" reversible="yes">
  3947. <equation>CH + H2O [=] H + CH2O</equation>
  3948. <rateCoeff>
  3949. <Arrhenius>
  3950. <A>1.774000E+13</A>
  3951. <b>-1.22</b>
  3952. <E units="cal/mol">23.800000</E>
  3953. </Arrhenius>
  3954. </rateCoeff>
  3955. <reactants>CH:1.0 H2O:1</reactants>
  3956. <products>H:1.0 CH2O:1</products>
  3957. </reaction>
  3958. <!-- reaction 0144 -->
  3959. <reaction id="0144" reversible="yes">
  3960. <equation>CH + CO2 [=] HCO + CO</equation>
  3961. <rateCoeff>
  3962. <Arrhenius>
  3963. <A>1.700000E+09</A>
  3964. <b>0.0</b>
  3965. <E units="cal/mol">685.000000</E>
  3966. </Arrhenius>
  3967. </rateCoeff>
  3968. <reactants>CH:1.0 CO2:1</reactants>
  3969. <products>HCO:1.0 CO:1</products>
  3970. </reaction>
  3971. <!-- reaction 0145 -->
  3972. <reaction id="0145" reversible="yes" type="falloff">
  3973. <equation>CH3 + O2 (+ M) [=] CH3O2 (+ M)</equation>
  3974. <rateCoeff>
  3975. <Arrhenius>
  3976. <A>7.812000E+06</A>
  3977. <b>0.9</b>
  3978. <E units="cal/mol">0.000000</E>
  3979. </Arrhenius>
  3980. <Arrhenius name="k0">
  3981. <A>6.850000E+18</A>
  3982. <b>-3.0</b>
  3983. <E units="cal/mol">0.000000</E>
  3984. </Arrhenius>
  3985. <falloff type="Troe">0.6 1000 70 1700 </falloff>
  3986. </rateCoeff>
  3987. <reactants>CH3:1.0 O2:1</reactants>
  3988. <products>CH3O2:1.0</products>
  3989. </reaction>
  3990. <!-- reaction 0146 -->
  3991. <reaction id="0146" reversible="yes">
  3992. <equation>CH3 + O2 [=] CH3O + O</equation>
  3993. <rateCoeff>
  3994. <Arrhenius>
  3995. <A>7.546000E+09</A>
  3996. <b>0.0</b>
  3997. <E units="cal/mol">28320.000000</E>
  3998. </Arrhenius>
  3999. </rateCoeff>
  4000. <reactants>CH3:1.0 O2:1</reactants>
  4001. <products>CH3O:1.0 O:1</products>
  4002. </reaction>
  4003. <!-- reaction 0147 -->
  4004. <reaction id="0147" reversible="yes">
  4005. <equation>CH3 + O2 [=] CH2O + OH</equation>
  4006. <rateCoeff>
  4007. <Arrhenius>
  4008. <A>2.641000E-03</A>
  4009. <b>3.283</b>
  4010. <E units="cal/mol">8105.000000</E>
  4011. </Arrhenius>
  4012. </rateCoeff>
  4013. <reactants>CH3:1.0 O2:1</reactants>
  4014. <products>CH2O:1.0 OH:1</products>
  4015. </reaction>
  4016. <!-- reaction 0148 -->
  4017. <reaction id="0148" reversible="yes">
  4018. <equation>CH3 + O [=] CH2O + H</equation>
  4019. <rateCoeff>
  4020. <Arrhenius>
  4021. <A>5.540000E+10</A>
  4022. <b>0.05</b>
  4023. <E units="cal/mol">-136.000000</E>
  4024. </Arrhenius>
  4025. </rateCoeff>
  4026. <reactants>CH3:1.0 O:1</reactants>
  4027. <products>CH2O:1.0 H:1</products>
  4028. </reaction>
  4029. <!-- reaction 0149 -->
  4030. <reaction id="0149" reversible="yes" type="plog">
  4031. <equation>CH3 + OH [=] CH2O + H2</equation>
  4032. <rateCoeff>
  4033. <Arrhenius>
  4034. <A>3.502000E+02</A>
  4035. <b>1.441</b>
  4036. <E units="cal/mol">-3244.000000</E>
  4037. <P units="atm">0.01</P>
  4038. </Arrhenius>
  4039. <Arrhenius>
  4040. <A>8.854000E+02</A>
  4041. <b>1.327</b>
  4042. <E units="cal/mol">-2975.000000</E>
  4043. <P units="atm">0.1</P>
  4044. </Arrhenius>
  4045. <Arrhenius>
  4046. <A>1.650000E+04</A>
  4047. <b>0.973</b>
  4048. <E units="cal/mol">-2010.000000</E>
  4049. <P units="atm">1.0</P>
  4050. </Arrhenius>
  4051. <Arrhenius>
  4052. <A>5.374000E+06</A>
  4053. <b>0.287</b>
  4054. <E units="cal/mol">280.000000</E>
  4055. <P units="atm">10.0</P>
  4056. </Arrhenius>
  4057. <Arrhenius>
  4058. <A>9.494000E+15</A>
  4059. <b>-2.199</b>
  4060. <E units="cal/mol">9769.000000</E>
  4061. <P units="atm">100.0</P>
  4062. </Arrhenius>
  4063. </rateCoeff>
  4064. <reactants>CH3:1.0 OH:1</reactants>
  4065. <products>CH2O:1.0 H2:1</products>
  4066. </reaction>
  4067. <!-- reaction 0150 -->
  4068. <reaction id="0150" reversible="yes" type="plog">
  4069. <equation>CH3 + OH [=] CH2OH + H</equation>
  4070. <rateCoeff>
  4071. <Arrhenius>
  4072. <A>1.621000E+07</A>
  4073. <b>0.965</b>
  4074. <E units="cal/mol">3214.000000</E>
  4075. <P units="atm">0.01</P>
  4076. </Arrhenius>
  4077. <Arrhenius>
  4078. <A>1.807000E+07</A>
  4079. <b>0.95</b>
  4080. <E units="cal/mol">3247.000000</E>
  4081. <P units="atm">0.1</P>
  4082. </Arrhenius>
  4083. <Arrhenius>
  4084. <A>4.686000E+07</A>
  4085. <b>0.833</b>
  4086. <E units="cal/mol">3566.000000</E>
  4087. <P units="atm">1.0</P>
  4088. </Arrhenius>
  4089. <Arrhenius>
  4090. <A>1.525000E+10</A>
  4091. <b>0.134</b>
  4092. <E units="cal/mol">5641.000000</E>
  4093. <P units="atm">10.0</P>
  4094. </Arrhenius>
  4095. <Arrhenius>
  4096. <A>3.590000E+11</A>
  4097. <b>-0.186</b>
  4098. <E units="cal/mol">8601.000000</E>
  4099. <P units="atm">100.0</P>
  4100. </Arrhenius>
  4101. </rateCoeff>
  4102. <reactants>CH3:1.0 OH:1</reactants>
  4103. <products>CH2OH:1.0 H:1</products>
  4104. </reaction>
  4105. <!-- reaction 0151 -->
  4106. <reaction id="0151" reversible="yes" type="plog">
  4107. <equation>CH3 + OH [=] H + CH3O</equation>
  4108. <rateCoeff>
  4109. <Arrhenius>
  4110. <A>1.186000E+06</A>
  4111. <b>1.016</b>
  4112. <E units="cal/mol">11940.000000</E>
  4113. <P units="atm">0.01</P>
  4114. </Arrhenius>
  4115. <Arrhenius>
  4116. <A>1.188000E+06</A>
  4117. <b>1.016</b>
  4118. <E units="cal/mol">11940.000000</E>
  4119. <P units="atm">0.1</P>
  4120. </Arrhenius>
  4121. <Arrhenius>
  4122. <A>1.230000E+06</A>
  4123. <b>1.011</b>
  4124. <E units="cal/mol">11950.000000</E>
  4125. <P units="atm">1.0</P>
  4126. </Arrhenius>
  4127. <Arrhenius>
  4128. <A>1.798000E+06</A>
  4129. <b>0.965</b>
  4130. <E units="cal/mol">12060.000000</E>
  4131. <P units="atm">10.0</P>
  4132. </Arrhenius>
  4133. <Arrhenius>
  4134. <A>5.242000E+07</A>
  4135. <b>0.551</b>
  4136. <E units="cal/mol">13070.000000</E>
  4137. <P units="atm">100.0</P>
  4138. </Arrhenius>
  4139. </rateCoeff>
  4140. <reactants>CH3:1.0 OH:1</reactants>
  4141. <products>H:1.0 CH3O:1</products>
  4142. </reaction>
  4143. <!-- reaction 0152 -->
  4144. <reaction id="0152" reversible="yes">
  4145. <equation>CH3 + OH [=] CH2 + H2O</equation>
  4146. <rateCoeff>
  4147. <Arrhenius>
  4148. <A>4.293000E+01</A>
  4149. <b>2.568</b>
  4150. <E units="cal/mol">3997.800000</E>
  4151. </Arrhenius>
  4152. </rateCoeff>
  4153. <reactants>CH3:1.0 OH:1</reactants>
  4154. <products>CH2:1.0 H2O:1</products>
  4155. </reaction>
  4156. <!-- reaction 0153 -->
  4157. <reaction id="0153" reversible="yes">
  4158. <equation>CH3 + HO2 [=] CH3O + OH</equation>
  4159. <rateCoeff>
  4160. <Arrhenius>
  4161. <A>1.000000E+09</A>
  4162. <b>0.269</b>
  4163. <E units="cal/mol">-687.500000</E>
  4164. </Arrhenius>
  4165. </rateCoeff>
  4166. <reactants>CH3:1.0 HO2:1</reactants>
  4167. <products>CH3O:1.0 OH:1</products>
  4168. </reaction>
  4169. <!-- reaction 0154 -->
  4170. <reaction id="0154" reversible="yes">
  4171. <equation>CH3O2 + O [=] CH3O + O2</equation>
  4172. <rateCoeff>
  4173. <Arrhenius>
  4174. <A>3.600000E+10</A>
  4175. <b>0.0</b>
  4176. <E units="cal/mol">0.000000</E>
  4177. </Arrhenius>
  4178. </rateCoeff>
  4179. <reactants>CH3O2:1.0 O:1</reactants>
  4180. <products>CH3O:1.0 O2:1</products>
  4181. </reaction>
  4182. <!-- reaction 0155 -->
  4183. <reaction id="0155" reversible="yes">
  4184. <equation>CH3O2 + H [=] CH3O + OH</equation>
  4185. <rateCoeff>
  4186. <Arrhenius>
  4187. <A>9.600000E+10</A>
  4188. <b>0.0</b>
  4189. <E units="cal/mol">0.000000</E>
  4190. </Arrhenius>
  4191. </rateCoeff>
  4192. <reactants>CH3O2:1.0 H:1</reactants>
  4193. <products>CH3O:1.0 OH:1</products>
  4194. </reaction>
  4195. <!-- reaction 0156 -->
  4196. <reaction id="0156" reversible="yes">
  4197. <equation>CH3O2 + OH [=] CH3OH + O2</equation>
  4198. <rateCoeff>
  4199. <Arrhenius>
  4200. <A>6.000000E+10</A>
  4201. <b>0.0</b>
  4202. <E units="cal/mol">0.000000</E>
  4203. </Arrhenius>
  4204. </rateCoeff>
  4205. <reactants>CH3O2:1.0 OH:1</reactants>
  4206. <products>CH3OH:1.0 O2:1</products>
  4207. </reaction>
  4208. <!-- reaction 0157 -->
  4209. <reaction id="0157" reversible="yes">
  4210. <equation>CH3O2 + CH3 [=] CH3O + CH3O</equation>
  4211. <rateCoeff>
  4212. <Arrhenius>
  4213. <A>5.080000E+09</A>
  4214. <b>0.0</b>
  4215. <E units="cal/mol">-1411.000000</E>
  4216. </Arrhenius>
  4217. </rateCoeff>
  4218. <reactants>CH3O2:1.0 CH3:1</reactants>
  4219. <products>CH3O:2.0</products>
  4220. </reaction>
  4221. <!-- reaction 0158 -->
  4222. <reaction id="0158" reversible="no">
  4223. <equation>CH3O2 + CH3O2 =] CH2O + CH3OH + O2</equation>
  4224. <rateCoeff>
  4225. <Arrhenius>
  4226. <A>3.110000E+11</A>
  4227. <b>-1.61</b>
  4228. <E units="cal/mol">-1051.000000</E>
  4229. </Arrhenius>
  4230. </rateCoeff>
  4231. <reactants>CH3O2:2.0</reactants>
  4232. <products>CH2O:1.0 CH3OH:1 O2:1</products>
  4233. </reaction>
  4234. <!-- reaction 0159 -->
  4235. <reaction id="0159" reversible="no">
  4236. <equation>CH3O2 + CH3O2 =] O2 + CH3O + CH3O</equation>
  4237. <rateCoeff>
  4238. <Arrhenius>
  4239. <A>1.400000E+13</A>
  4240. <b>-1.61</b>
  4241. <E units="cal/mol">1860.000000</E>
  4242. </Arrhenius>
  4243. </rateCoeff>
  4244. <reactants>CH3O2:2.0</reactants>
  4245. <products>O2:1.0 CH3O:2</products>
  4246. </reaction>
  4247. <!-- reaction 0160 -->
  4248. <reaction id="0160" reversible="yes" type="falloff">
  4249. <equation>CH3OH (+ M) [=] CH3 + OH (+ M)</equation>
  4250. <rateCoeff>
  4251. <Arrhenius>
  4252. <A>2.084000E+18</A>
  4253. <b>-0.615</b>
  4254. <E units="cal/mol">92540.600000</E>
  4255. </Arrhenius>
  4256. <Arrhenius name="k0">
  4257. <A>1.500000E+40</A>
  4258. <b>-6.995</b>
  4259. <E units="cal/mol">97992.200000</E>
  4260. </Arrhenius>
  4261. <falloff type="Troe">-0.4748 35580 1116 9023 </falloff>
  4262. </rateCoeff>
  4263. <reactants>CH3OH:1.0</reactants>
  4264. <products>CH3:1.0 OH:1</products>
  4265. </reaction>
  4266. <!-- reaction 0161 -->
  4267. <reaction id="0161" reversible="yes" type="falloff">
  4268. <equation>CH3OH (+ M) [=] CH2OH + H (+ M)</equation>
  4269. <rateCoeff>
  4270. <Arrhenius>
  4271. <A>7.896000E-03</A>
  4272. <b>5.038</b>
  4273. <E units="cal/mol">84467.400000</E>
  4274. </Arrhenius>
  4275. <Arrhenius name="k0">
  4276. <A>3.390000E+39</A>
  4277. <b>-7.244</b>
  4278. <E units="cal/mol">105230.300000</E>
  4279. </Arrhenius>
  4280. <falloff type="Troe">-73.91 37050 41500 5220 </falloff>
  4281. </rateCoeff>
  4282. <reactants>CH3OH:1.0</reactants>
  4283. <products>CH2OH:1.0 H:1</products>
  4284. </reaction>
  4285. <!-- reaction 0162 -->
  4286. <reaction id="0162" reversible="yes">
  4287. <equation>CH3OH + H [=] CH3O + H2</equation>
  4288. <rateCoeff>
  4289. <Arrhenius>
  4290. <A>1.990000E+02</A>
  4291. <b>2.56</b>
  4292. <E units="cal/mol">10300.000000</E>
  4293. </Arrhenius>
  4294. </rateCoeff>
  4295. <reactants>CH3OH:1.0 H:1</reactants>
  4296. <products>CH3O:1.0 H2:1</products>
  4297. </reaction>
  4298. <!-- reaction 0163 -->
  4299. <reaction id="0163" reversible="yes">
  4300. <equation>CH3OH + H [=] CH2OH + H2</equation>
  4301. <rateCoeff>
  4302. <Arrhenius>
  4303. <A>3.070000E+02</A>
  4304. <b>2.55</b>
  4305. <E units="cal/mol">5440.000000</E>
  4306. </Arrhenius>
  4307. </rateCoeff>
  4308. <reactants>CH3OH:1.0 H:1</reactants>
  4309. <products>CH2OH:1.0 H2:1</products>
  4310. </reaction>
  4311. <!-- reaction 0164 -->
  4312. <reaction id="0164" reversible="yes">
  4313. <equation>CH3OH + O [=] CH3O + OH</equation>
  4314. <rateCoeff>
  4315. <Arrhenius>
  4316. <A>3.880000E+01</A>
  4317. <b>2.5</b>
  4318. <E units="cal/mol">3080.000000</E>
  4319. </Arrhenius>
  4320. </rateCoeff>
  4321. <reactants>CH3OH:1.0 O:1</reactants>
  4322. <products>CH3O:1.0 OH:1</products>
  4323. </reaction>
  4324. <!-- reaction 0165 -->
  4325. <reaction id="0165" reversible="yes">
  4326. <equation>CH3OH + O [=] CH2OH + OH</equation>
  4327. <rateCoeff>
  4328. <Arrhenius>
  4329. <A>3.880000E+02</A>
  4330. <b>2.5</b>
  4331. <E units="cal/mol">3080.000000</E>
  4332. </Arrhenius>
  4333. </rateCoeff>
  4334. <reactants>CH3OH:1.0 O:1</reactants>
  4335. <products>CH2OH:1.0 OH:1</products>
  4336. </reaction>
  4337. <!-- reaction 0166 -->
  4338. <reaction id="0166" reversible="yes">
  4339. <equation>CH3OH + OH [=] CH3O + H2O</equation>
  4340. <rateCoeff>
  4341. <Arrhenius>
  4342. <A>1.500000E-01</A>
  4343. <b>3.03</b>
  4344. <E units="cal/mol">-763.000000</E>
  4345. </Arrhenius>
  4346. </rateCoeff>
  4347. <reactants>CH3OH:1.0 OH:1</reactants>
  4348. <products>CH3O:1.0 H2O:1</products>
  4349. </reaction>
  4350. <!-- reaction 0167 -->
  4351. <reaction id="0167" reversible="yes">
  4352. <equation>CH3OH + OH [=] CH2OH + H2O</equation>
  4353. <rateCoeff>
  4354. <Arrhenius>
  4355. <A>3.080000E+01</A>
  4356. <b>2.65</b>
  4357. <E units="cal/mol">-806.700000</E>
  4358. </Arrhenius>
  4359. </rateCoeff>
  4360. <reactants>CH3OH:1.0 OH:1</reactants>
  4361. <products>CH2OH:1.0 H2O:1</products>
  4362. </reaction>
  4363. <!-- reaction 0168 -->
  4364. <reaction id="0168" reversible="yes">
  4365. <equation>CH3OH + O2 [=] CH3O + HO2</equation>
  4366. <rateCoeff>
  4367. <Arrhenius>
  4368. <A>3.580000E+01</A>
  4369. <b>2.27</b>
  4370. <E units="cal/mol">42764.500000</E>
  4371. </Arrhenius>
  4372. </rateCoeff>
  4373. <reactants>CH3OH:1.0 O2:1</reactants>
  4374. <products>CH3O:1.0 HO2:1</products>
  4375. </reaction>
  4376. <!-- reaction 0169 -->
  4377. <reaction id="0169" reversible="yes">
  4378. <equation>CH3OH + O2 [=] CH2OH + HO2</equation>
  4379. <rateCoeff>
  4380. <Arrhenius>
  4381. <A>3.580000E+02</A>
  4382. <b>2.27</b>
  4383. <E units="cal/mol">42764.500000</E>
  4384. </Arrhenius>
  4385. </rateCoeff>
  4386. <reactants>CH3OH:1.0 O2:1</reactants>
  4387. <products>CH2OH:1.0 HO2:1</products>
  4388. </reaction>
  4389. <!-- reaction 0170 -->
  4390. <reaction id="0170" reversible="yes">
  4391. <equation>CH3OH + HO2 [=] CH3O + H2O2</equation>
  4392. <rateCoeff>
  4393. <Arrhenius>
  4394. <A>1.220000E+09</A>
  4395. <b>0.0</b>
  4396. <E units="cal/mol">20070.700000</E>
  4397. </Arrhenius>
  4398. </rateCoeff>
  4399. <reactants>CH3OH:1.0 HO2:1</reactants>
  4400. <products>CH3O:1.0 H2O2:1</products>
  4401. </reaction>
  4402. <!-- reaction 0171 -->
  4403. <reaction id="0171" reversible="yes">
  4404. <equation>CH3OH + HO2 [=] CH2OH + H2O2</equation>
  4405. <rateCoeff>
  4406. <Arrhenius>
  4407. <A>3.260000E+10</A>
  4408. <b>0.0</b>
  4409. <E units="cal/mol">18782.200000</E>
  4410. </Arrhenius>
  4411. </rateCoeff>
  4412. <reactants>CH3OH:1.0 HO2:1</reactants>
  4413. <products>CH2OH:1.0 H2O2:1</products>
  4414. </reaction>
  4415. <!-- reaction 0172 -->
  4416. <reaction id="0172" reversible="yes">
  4417. <equation>CH3OH + CH3 [=] CH2OH + CH4</equation>
  4418. <rateCoeff>
  4419. <Arrhenius>
  4420. <A>2.130000E-04</A>
  4421. <b>3.953</b>
  4422. <E units="cal/mol">7055.100000</E>
  4423. </Arrhenius>
  4424. </rateCoeff>
  4425. <reactants>CH3OH:1.0 CH3:1</reactants>
  4426. <products>CH2OH:1.0 CH4:1</products>
  4427. </reaction>
  4428. <!-- reaction 0173 -->
  4429. <reaction id="0173" reversible="yes">
  4430. <equation>CH3OH + CH3 [=] CH3O + CH4</equation>
  4431. <rateCoeff>
  4432. <Arrhenius>
  4433. <A>3.220000E+00</A>
  4434. <b>2.425</b>
  4435. <E units="cal/mol">8579.500000</E>
  4436. </Arrhenius>
  4437. </rateCoeff>
  4438. <reactants>CH3OH:1.0 CH3:1</reactants>
  4439. <products>CH3O:1.0 CH4:1</products>
  4440. </reaction>
  4441. <!-- reaction 0174 -->
  4442. <reaction id="0174" reversible="yes">
  4443. <equation>CH3OH + HCO [=] CH2OH + CH2O</equation>
  4444. <rateCoeff>
  4445. <Arrhenius>
  4446. <A>9.630000E+00</A>
  4447. <b>2.9</b>
  4448. <E units="cal/mol">13110.000000</E>
  4449. </Arrhenius>
  4450. </rateCoeff>
  4451. <reactants>CH3OH:1.0 HCO:1</reactants>
  4452. <products>CH2OH:1.0 CH2O:1</products>
  4453. </reaction>
  4454. <!-- reaction 0175 -->
  4455. <reaction id="0175" reversible="yes">
  4456. <equation>CH3OH + CH3O [=] CH2OH + CH3OH</equation>
  4457. <rateCoeff>
  4458. <Arrhenius>
  4459. <A>3.000000E+08</A>
  4460. <b>0.0</b>
  4461. <E units="cal/mol">4074.000000</E>
  4462. </Arrhenius>
  4463. </rateCoeff>
  4464. <reactants>CH3OH:1.0 CH3O:1</reactants>
  4465. <products>CH2OH:1.0 CH3OH:1</products>
  4466. </reaction>
  4467. <!-- reaction 0176 -->
  4468. <reaction id="0176" reversible="yes" duplicate="yes">
  4469. <equation>CH2OH + O2 [=] CH2O + HO2</equation>
  4470. <rateCoeff>
  4471. <Arrhenius>
  4472. <A>1.510000E+12</A>
  4473. <b>-1.0</b>
  4474. <E units="cal/mol">0.000000</E>
  4475. </Arrhenius>
  4476. </rateCoeff>
  4477. <reactants>CH2OH:1.0 O2:1</reactants>
  4478. <products>CH2O:1.0 HO2:1</products>
  4479. </reaction>
  4480. <!-- reaction 0177 -->
  4481. <reaction id="0177" reversible="yes" duplicate="yes">
  4482. <equation>CH2OH + O2 [=] CH2O + HO2</equation>
  4483. <rateCoeff>
  4484. <Arrhenius>
  4485. <A>2.410000E+11</A>
  4486. <b>0.0</b>
  4487. <E units="cal/mol">5017.000000</E>
  4488. </Arrhenius>
  4489. </rateCoeff>
  4490. <reactants>CH2OH:1.0 O2:1</reactants>
  4491. <products>CH2O:1.0 HO2:1</products>
  4492. </reaction>
  4493. <!-- reaction 0178 -->
  4494. <reaction id="0178" reversible="yes">
  4495. <equation>CH2OH + H [=] CH2O + H2</equation>
  4496. <rateCoeff>
  4497. <Arrhenius>
  4498. <A>6.000000E+09</A>
  4499. <b>0.0</b>
  4500. <E units="cal/mol">0.000000</E>
  4501. </Arrhenius>
  4502. </rateCoeff>
  4503. <reactants>CH2OH:1.0 H:1</reactants>
  4504. <products>CH2O:1.0 H2:1</products>
  4505. </reaction>
  4506. <!-- reaction 0179 -->
  4507. <reaction id="0179" reversible="yes">
  4508. <equation>CH2OH + HO2 [=] CH2O + H2O2</equation>
  4509. <rateCoeff>
  4510. <Arrhenius>
  4511. <A>1.200000E+10</A>
  4512. <b>0.0</b>
  4513. <E units="cal/mol">0.000000</E>
  4514. </Arrhenius>
  4515. </rateCoeff>
  4516. <reactants>CH2OH:1.0 HO2:1</reactants>
  4517. <products>CH2O:1.0 H2O2:1</products>
  4518. </reaction>
  4519. <!-- reaction 0180 -->
  4520. <reaction id="0180" reversible="yes">
  4521. <equation>CH2OH + HCO [=] CH2O + CH2O</equation>
  4522. <rateCoeff>
  4523. <Arrhenius>
  4524. <A>1.800000E+11</A>
  4525. <b>0.0</b>
  4526. <E units="cal/mol">0.000000</E>
  4527. </Arrhenius>
  4528. </rateCoeff>
  4529. <reactants>CH2OH:1.0 HCO:1</reactants>
  4530. <products>CH2O:2.0</products>
  4531. </reaction>
  4532. <!-- reaction 0181 -->
  4533. <reaction id="0181" reversible="yes">
  4534. <equation>CH2OH + HCO [=] CH3OH + CO</equation>
  4535. <rateCoeff>
  4536. <Arrhenius>
  4537. <A>1.000000E+10</A>
  4538. <b>0.0</b>
  4539. <E units="cal/mol">0.000000</E>
  4540. </Arrhenius>
  4541. </rateCoeff>
  4542. <reactants>CH2OH:1.0 HCO:1</reactants>
  4543. <products>CH3OH:1.0 CO:1</products>
  4544. </reaction>
  4545. <!-- reaction 0182 -->
  4546. <reaction id="0182" reversible="yes">
  4547. <equation>CH2OH + CH3O [=] CH2O + CH3OH</equation>
  4548. <rateCoeff>
  4549. <Arrhenius>
  4550. <A>2.400000E+10</A>
  4551. <b>0.0</b>
  4552. <E units="cal/mol">0.000000</E>
  4553. </Arrhenius>
  4554. </rateCoeff>
  4555. <reactants>CH2OH:1.0 CH3O:1</reactants>
  4556. <products>CH2O:1.0 CH3OH:1</products>
  4557. </reaction>
  4558. <!-- reaction 0183 -->
  4559. <reaction id="0183" reversible="yes">
  4560. <equation>CH2OH + OH [=] H2O + CH2O</equation>
  4561. <rateCoeff>
  4562. <Arrhenius>
  4563. <A>2.400000E+10</A>
  4564. <b>0.0</b>
  4565. <E units="cal/mol">0.000000</E>
  4566. </Arrhenius>
  4567. </rateCoeff>
  4568. <reactants>CH2OH:1.0 OH:1</reactants>
  4569. <products>H2O:1.0 CH2O:1</products>
  4570. </reaction>
  4571. <!-- reaction 0184 -->
  4572. <reaction id="0184" reversible="yes">
  4573. <equation>CH2OH + O [=] OH + CH2O</equation>
  4574. <rateCoeff>
  4575. <Arrhenius>
  4576. <A>4.200000E+10</A>
  4577. <b>0.0</b>
  4578. <E units="cal/mol">0.000000</E>
  4579. </Arrhenius>
  4580. </rateCoeff>
  4581. <reactants>CH2OH:1.0 O:1</reactants>
  4582. <products>OH:1.0 CH2O:1</products>
  4583. </reaction>
  4584. <!-- reaction 0185 -->
  4585. <reaction id="0185" reversible="yes">
  4586. <equation>CH2OH + CH2OH [=] CH2O + CH3OH</equation>
  4587. <rateCoeff>
  4588. <Arrhenius>
  4589. <A>3.000000E+09</A>
  4590. <b>0.0</b>
  4591. <E units="cal/mol">0.000000</E>
  4592. </Arrhenius>
  4593. </rateCoeff>
  4594. <reactants>CH2OH:2.0</reactants>
  4595. <products>CH2O:1.0 CH3OH:1</products>
  4596. </reaction>
  4597. <!-- reaction 0186 -->
  4598. <reaction id="0186" reversible="yes">
  4599. <equation>CH3O + O2 [=] CH2O + HO2</equation>
  4600. <rateCoeff>
  4601. <Arrhenius>
  4602. <A>4.380000E-22</A>
  4603. <b>9.5</b>
  4604. <E units="cal/mol">-5501.000000</E>
  4605. </Arrhenius>
  4606. </rateCoeff>
  4607. <reactants>CH3O:1.0 O2:1</reactants>
  4608. <products>CH2O:1.0 HO2:1</products>
  4609. </reaction>
  4610. <!-- reaction 0187 -->
  4611. <reaction id="0187" reversible="yes">
  4612. <equation>CH3O + H [=] CH2O + H2</equation>
  4613. <rateCoeff>
  4614. <Arrhenius>
  4615. <A>2.000000E+10</A>
  4616. <b>0.0</b>
  4617. <E units="cal/mol">0.000000</E>
  4618. </Arrhenius>
  4619. </rateCoeff>
  4620. <reactants>CH3O:1.0 H:1</reactants>
  4621. <products>CH2O:1.0 H2:1</products>
  4622. </reaction>
  4623. <!-- reaction 0188 -->
  4624. <reaction id="0188" reversible="yes">
  4625. <equation>CH3O + HO2 [=] CH2O + H2O2</equation>
  4626. <rateCoeff>
  4627. <Arrhenius>
  4628. <A>3.010000E+08</A>
  4629. <b>0.0</b>
  4630. <E units="cal/mol">0.000000</E>
  4631. </Arrhenius>
  4632. </rateCoeff>
  4633. <reactants>CH3O:1.0 HO2:1</reactants>
  4634. <products>CH2O:1.0 H2O2:1</products>
  4635. </reaction>
  4636. <!-- reaction 0189 -->
  4637. <reaction id="0189" reversible="yes">
  4638. <equation>CH3O + CH3 [=] CH2O + CH4</equation>
  4639. <rateCoeff>
  4640. <Arrhenius>
  4641. <A>1.200000E+10</A>
  4642. <b>0.0</b>
  4643. <E units="cal/mol">0.000000</E>
  4644. </Arrhenius>
  4645. </rateCoeff>
  4646. <reactants>CH3O:1.0 CH3:1</reactants>
  4647. <products>CH2O:1.0 CH4:1</products>
  4648. </reaction>
  4649. <!-- reaction 0190 -->
  4650. <reaction id="0190" reversible="yes">
  4651. <equation>CH3O + CH3O [=] CH3OH + CH2O</equation>
  4652. <rateCoeff>
  4653. <Arrhenius>
  4654. <A>6.030000E+10</A>
  4655. <b>0.0</b>
  4656. <E units="cal/mol">0.000000</E>
  4657. </Arrhenius>
  4658. </rateCoeff>
  4659. <reactants>CH3O:2.0</reactants>
  4660. <products>CH3OH:1.0 CH2O:1</products>
  4661. </reaction>
  4662. <!-- reaction 0191 -->
  4663. <reaction id="0191" reversible="yes" type="falloff">
  4664. <equation>HCO + H (+ M) [=] CH2O (+ M)</equation>
  4665. <rateCoeff>
  4666. <Arrhenius>
  4667. <A>1.090000E+09</A>
  4668. <b>0.48</b>
  4669. <E units="cal/mol">-260.000000</E>
  4670. </Arrhenius>
  4671. <Arrhenius name="k0">
  4672. <A>1.350000E+18</A>
  4673. <b>-2.57</b>
  4674. <E units="cal/mol">1425.000000</E>
  4675. </Arrhenius>
  4676. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  4677. <falloff type="Troe">0.7824 271 2755 6570 </falloff>
  4678. </rateCoeff>
  4679. <reactants>HCO:1.0 H:1</reactants>
  4680. <products>CH2O:1.0</products>
  4681. </reaction>
  4682. <!-- reaction 0192 -->
  4683. <reaction id="0192" reversible="yes" type="falloff">
  4684. <equation>CO + H2 (+ M) [=] CH2O (+ M)</equation>
  4685. <rateCoeff>
  4686. <Arrhenius>
  4687. <A>4.300000E+04</A>
  4688. <b>1.5</b>
  4689. <E units="cal/mol">79600.000000</E>
  4690. </Arrhenius>
  4691. <Arrhenius name="k0">
  4692. <A>5.070000E+21</A>
  4693. <b>-3.42</b>
  4694. <E units="cal/mol">84348.000000</E>
  4695. </Arrhenius>
  4696. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  4697. <falloff type="Troe">0.932 197 1540 10300 </falloff>
  4698. </rateCoeff>
  4699. <reactants>CO:1.0 H2:1</reactants>
  4700. <products>CH2O:1.0</products>
  4701. </reaction>
  4702. <!-- reaction 0193 -->
  4703. <reaction id="0193" reversible="yes">
  4704. <equation>CH2O + O2 [=] HCO + HO2</equation>
  4705. <rateCoeff>
  4706. <Arrhenius>
  4707. <A>8.070000E+12</A>
  4708. <b>0.0</b>
  4709. <E units="cal/mol">53420.000000</E>
  4710. </Arrhenius>
  4711. </rateCoeff>
  4712. <reactants>CH2O:1.0 O2:1</reactants>
  4713. <products>HCO:1.0 HO2:1</products>
  4714. </reaction>
  4715. <!-- reaction 0194 -->
  4716. <reaction id="0194" reversible="yes">
  4717. <equation>CH2O + O [=] HCO + OH</equation>
  4718. <rateCoeff>
  4719. <Arrhenius>
  4720. <A>6.260000E+06</A>
  4721. <b>1.15</b>
  4722. <E units="cal/mol">2260.000000</E>
  4723. </Arrhenius>
  4724. </rateCoeff>
  4725. <reactants>CH2O:1.0 O:1</reactants>
  4726. <products>HCO:1.0 OH:1</products>
  4727. </reaction>
  4728. <!-- reaction 0195 -->
  4729. <reaction id="0195" reversible="yes">
  4730. <equation>CH2O + H [=] HCO + H2</equation>
  4731. <rateCoeff>
  4732. <Arrhenius>
  4733. <A>5.740000E+04</A>
  4734. <b>1.9</b>
  4735. <E units="cal/mol">2740.000000</E>
  4736. </Arrhenius>
  4737. </rateCoeff>
  4738. <reactants>CH2O:1.0 H:1</reactants>
  4739. <products>HCO:1.0 H2:1</products>
  4740. </reaction>
  4741. <!-- reaction 0196 -->
  4742. <reaction id="0196" reversible="yes">
  4743. <equation>CH2O + OH [=] HCO + H2O</equation>
  4744. <rateCoeff>
  4745. <Arrhenius>
  4746. <A>7.820000E+01</A>
  4747. <b>1.63</b>
  4748. <E units="cal/mol">-1055.000000</E>
  4749. </Arrhenius>
  4750. </rateCoeff>
  4751. <reactants>CH2O:1.0 OH:1</reactants>
  4752. <products>HCO:1.0 H2O:1</products>
  4753. </reaction>
  4754. <!-- reaction 0197 -->
  4755. <reaction id="0197" reversible="yes">
  4756. <equation>CH2O + HO2 [=] HCO + H2O2</equation>
  4757. <rateCoeff>
  4758. <Arrhenius>
  4759. <A>1.880000E+01</A>
  4760. <b>2.7</b>
  4761. <E units="cal/mol">11520.000000</E>
  4762. </Arrhenius>
  4763. </rateCoeff>
  4764. <reactants>CH2O:1.0 HO2:1</reactants>
  4765. <products>HCO:1.0 H2O2:1</products>
  4766. </reaction>
  4767. <!-- reaction 0198 -->
  4768. <reaction id="0198" reversible="yes">
  4769. <equation>CH2O + CH3 [=] HCO + CH4</equation>
  4770. <rateCoeff>
  4771. <Arrhenius>
  4772. <A>3.830000E-02</A>
  4773. <b>3.36</b>
  4774. <E units="cal/mol">4312.000000</E>
  4775. </Arrhenius>
  4776. </rateCoeff>
  4777. <reactants>CH2O:1.0 CH3:1</reactants>
  4778. <products>HCO:1.0 CH4:1</products>
  4779. </reaction>
  4780. <!-- reaction 0199 -->
  4781. <reaction id="0199" reversible="yes">
  4782. <equation>CH2O + CH3O [=] HCO + CH3OH</equation>
  4783. <rateCoeff>
  4784. <Arrhenius>
  4785. <A>6.620000E+08</A>
  4786. <b>0.0</b>
  4787. <E units="cal/mol">2294.000000</E>
  4788. </Arrhenius>
  4789. </rateCoeff>
  4790. <reactants>CH2O:1.0 CH3O:1</reactants>
  4791. <products>HCO:1.0 CH3OH:1</products>
  4792. </reaction>
  4793. <!-- reaction 0200 -->
  4794. <reaction id="0200" reversible="yes" type="threeBody">
  4795. <equation>HCO + M [=] H + CO + M</equation>
  4796. <rateCoeff>
  4797. <Arrhenius>
  4798. <A>5.700000E+08</A>
  4799. <b>0.66</b>
  4800. <E units="cal/mol">14870.000000</E>
  4801. </Arrhenius>
  4802. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  4803. </rateCoeff>
  4804. <reactants>HCO:1.0</reactants>
  4805. <products>H:1.0 CO:1</products>
  4806. </reaction>
  4807. <!-- reaction 0201 -->
  4808. <reaction id="0201" reversible="yes">
  4809. <equation>HCO + O2 [=] CO + HO2</equation>
  4810. <rateCoeff>
  4811. <Arrhenius>
  4812. <A>7.580000E+09</A>
  4813. <b>0.0</b>
  4814. <E units="cal/mol">410.000000</E>
  4815. </Arrhenius>
  4816. </rateCoeff>
  4817. <reactants>HCO:1.0 O2:1</reactants>
  4818. <products>CO:1.0 HO2:1</products>
  4819. </reaction>
  4820. <!-- reaction 0202 -->
  4821. <reaction id="0202" reversible="yes">
  4822. <equation>HCO + O [=] CO + OH</equation>
  4823. <rateCoeff>
  4824. <Arrhenius>
  4825. <A>3.020000E+10</A>
  4826. <b>0.0</b>
  4827. <E units="cal/mol">0.000000</E>
  4828. </Arrhenius>
  4829. </rateCoeff>
  4830. <reactants>HCO:1.0 O:1</reactants>
  4831. <products>CO:1.0 OH:1</products>
  4832. </reaction>
  4833. <!-- reaction 0203 -->
  4834. <reaction id="0203" reversible="yes">
  4835. <equation>HCO + H [=] CO + H2</equation>
  4836. <rateCoeff>
  4837. <Arrhenius>
  4838. <A>7.340000E+10</A>
  4839. <b>0.0</b>
  4840. <E units="cal/mol">0.000000</E>
  4841. </Arrhenius>
  4842. </rateCoeff>
  4843. <reactants>HCO:1.0 H:1</reactants>
  4844. <products>CO:1.0 H2:1</products>
  4845. </reaction>
  4846. <!-- reaction 0204 -->
  4847. <reaction id="0204" reversible="yes">
  4848. <equation>HCO + OH [=] CO + H2O</equation>
  4849. <rateCoeff>
  4850. <Arrhenius>
  4851. <A>3.011000E+10</A>
  4852. <b>0.0</b>
  4853. <E units="cal/mol">0.000000</E>
  4854. </Arrhenius>
  4855. </rateCoeff>
  4856. <reactants>HCO:1.0 OH:1</reactants>
  4857. <products>CO:1.0 H2O:1</products>
  4858. </reaction>
  4859. <!-- reaction 0205 -->
  4860. <reaction id="0205" reversible="yes">
  4861. <equation>HCO + CH3 [=] CH4 + CO</equation>
  4862. <rateCoeff>
  4863. <Arrhenius>
  4864. <A>2.650000E+10</A>
  4865. <b>0.0</b>
  4866. <E units="cal/mol">0.000000</E>
  4867. </Arrhenius>
  4868. </rateCoeff>
  4869. <reactants>HCO:1.0 CH3:1</reactants>
  4870. <products>CH4:1.0 CO:1</products>
  4871. </reaction>
  4872. <!-- reaction 0206 -->
  4873. <reaction id="0206" reversible="yes">
  4874. <equation>HCO + HCO [=] CH2O + CO</equation>
  4875. <rateCoeff>
  4876. <Arrhenius>
  4877. <A>1.800000E+10</A>
  4878. <b>0.0</b>
  4879. <E units="cal/mol">0.000000</E>
  4880. </Arrhenius>
  4881. </rateCoeff>
  4882. <reactants>HCO:2.0</reactants>
  4883. <products>CH2O:1.0 CO:1</products>
  4884. </reaction>
  4885. <!-- reaction 0207 -->
  4886. <reaction id="0207" reversible="yes">
  4887. <equation>HCO + O [=] CO2 + H</equation>
  4888. <rateCoeff>
  4889. <Arrhenius>
  4890. <A>3.000000E+10</A>
  4891. <b>0.0</b>
  4892. <E units="cal/mol">0.000000</E>
  4893. </Arrhenius>
  4894. </rateCoeff>
  4895. <reactants>HCO:1.0 O:1</reactants>
  4896. <products>CO2:1.0 H:1</products>
  4897. </reaction>
  4898. <!-- reaction 0208 -->
  4899. <reaction id="0208" reversible="no">
  4900. <equation>HCO + HO2 =] CO2 + H + OH</equation>
  4901. <rateCoeff>
  4902. <Arrhenius>
  4903. <A>3.000000E+10</A>
  4904. <b>0.0</b>
  4905. <E units="cal/mol">0.000000</E>
  4906. </Arrhenius>
  4907. </rateCoeff>
  4908. <reactants>HCO:1.0 HO2:1</reactants>
  4909. <products>CO2:1.0 H:1 OH:1</products>
  4910. </reaction>
  4911. <!-- reaction 0209 -->
  4912. <reaction id="0209" reversible="no">
  4913. <equation>HCO + HCO =] H2 + CO + CO</equation>
  4914. <rateCoeff>
  4915. <Arrhenius>
  4916. <A>3.000000E+09</A>
  4917. <b>0.0</b>
  4918. <E units="cal/mol">0.000000</E>
  4919. </Arrhenius>
  4920. </rateCoeff>
  4921. <reactants>HCO:2.0</reactants>
  4922. <products>H2:1.0 CO:2</products>
  4923. </reaction>
  4924. <!-- reaction 0210 -->
  4925. <reaction id="0210" reversible="yes" type="falloff">
  4926. <equation>CH2O + H (+ M) [=] CH2OH (+ M)</equation>
  4927. <rateCoeff>
  4928. <Arrhenius>
  4929. <A>5.400000E+08</A>
  4930. <b>0.454</b>
  4931. <E units="cal/mol">3600.000000</E>
  4932. </Arrhenius>
  4933. <Arrhenius name="k0">
  4934. <A>1.270000E+26</A>
  4935. <b>-4.82</b>
  4936. <E units="cal/mol">6530.000000</E>
  4937. </Arrhenius>
  4938. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  4939. <falloff type="Troe">0.7187 103 1291 4160 </falloff>
  4940. </rateCoeff>
  4941. <reactants>CH2O:1.0 H:1</reactants>
  4942. <products>CH2OH:1.0</products>
  4943. </reaction>
  4944. <!-- reaction 0211 -->
  4945. <reaction id="0211" reversible="yes" type="falloff">
  4946. <equation>CH3O (+ M) [=] CH2O + H (+ M)</equation>
  4947. <rateCoeff>
  4948. <Arrhenius>
  4949. <A>6.800000E+13</A>
  4950. <b>0.0</b>
  4951. <E units="cal/mol">26170.000000</E>
  4952. </Arrhenius>
  4953. <Arrhenius name="k0">
  4954. <A>1.867000E+22</A>
  4955. <b>-3.0</b>
  4956. <E units="cal/mol">24307.000000</E>
  4957. </Arrhenius>
  4958. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  4959. <falloff type="Troe">0.9 2500 1300 1e+99 </falloff>
  4960. </rateCoeff>
  4961. <reactants>CH3O:1.0</reactants>
  4962. <products>CH2O:1.0 H:1</products>
  4963. </reaction>
  4964. <!-- reaction 0212 -->
  4965. <reaction id="0212" reversible="yes" type="falloff">
  4966. <equation>C2H4 + H (+ M) [=] C2H5 (+ M)</equation>
  4967. <rateCoeff>
  4968. <Arrhenius>
  4969. <A>9.569000E+05</A>
  4970. <b>1.463</b>
  4971. <E units="cal/mol">1355.000000</E>
  4972. </Arrhenius>
  4973. <Arrhenius name="k0">
  4974. <A>1.419000E+33</A>
  4975. <b>-6.642</b>
  4976. <E units="cal/mol">5769.000000</E>
  4977. </Arrhenius>
  4978. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  4979. <falloff type="Troe">-0.569 299 -9147 152.4 </falloff>
  4980. </rateCoeff>
  4981. <reactants>C2H4:1.0 H:1</reactants>
  4982. <products>C2H5:1.0</products>
  4983. </reaction>
  4984. <!-- reaction 0213 -->
  4985. <reaction id="0213" reversible="yes">
  4986. <equation>C2H5 + H [=] C2H4 + H2</equation>
  4987. <rateCoeff>
  4988. <Arrhenius>
  4989. <A>2.000000E+09</A>
  4990. <b>0.0</b>
  4991. <E units="cal/mol">0.000000</E>
  4992. </Arrhenius>
  4993. </rateCoeff>
  4994. <reactants>C2H5:1.0 H:1</reactants>
  4995. <products>C2H4:1.0 H2:1</products>
  4996. </reaction>
  4997. <!-- reaction 0214 -->
  4998. <reaction id="0214" reversible="yes">
  4999. <equation>C2H4 + C2H4 [=] C2H5 + C2H3</equation>
  5000. <rateCoeff>
  5001. <Arrhenius>
  5002. <A>4.820000E+11</A>
  5003. <b>0.0</b>
  5004. <E units="cal/mol">71530.000000</E>
  5005. </Arrhenius>
  5006. </rateCoeff>
  5007. <reactants>C2H4:2.0</reactants>
  5008. <products>C2H5:1.0 C2H3:1</products>
  5009. </reaction>
  5010. <!-- reaction 0215 -->
  5011. <reaction id="0215" reversible="yes">
  5012. <equation>C2H5 + CH3 [=] CH4 + C2H4</equation>
  5013. <rateCoeff>
  5014. <Arrhenius>
  5015. <A>1.180000E+01</A>
  5016. <b>2.45</b>
  5017. <E units="cal/mol">-2921.000000</E>
  5018. </Arrhenius>
  5019. </rateCoeff>
  5020. <reactants>C2H5:1.0 CH3:1</reactants>
  5021. <products>CH4:1.0 C2H4:1</products>
  5022. </reaction>
  5023. <!-- reaction 0216 -->
  5024. <reaction id="0216" reversible="yes" type="plog">
  5025. <equation>CH3 + CH3 [=] H + C2H5</equation>
  5026. <rateCoeff>
  5027. <Arrhenius>
  5028. <A>4.740000E+09</A>
  5029. <b>0.105</b>
  5030. <E units="cal/mol">10664.300000</E>
  5031. <P units="atm">0.01</P>
  5032. </Arrhenius>
  5033. <Arrhenius>
  5034. <A>2.570000E+10</A>
  5035. <b>-0.096</b>
  5036. <E units="cal/mol">11406.100000</E>
  5037. <P units="atm">0.1</P>
  5038. </Arrhenius>
  5039. <Arrhenius>
  5040. <A>3.100000E+11</A>
  5041. <b>-0.362</b>
  5042. <E units="cal/mol">13372.500000</E>
  5043. <P units="atm">1.0</P>
  5044. </Arrhenius>
  5045. <Arrhenius>
  5046. <A>2.150000E+07</A>
  5047. <b>0.885</b>
  5048. <E units="cal/mol">13532.500000</E>
  5049. <P units="atm">10.0</P>
  5050. </Arrhenius>
  5051. <Arrhenius>
  5052. <A>1.032000E-01</A>
  5053. <b>3.23</b>
  5054. <E units="cal/mol">11236.100000</E>
  5055. <P units="atm">100.0</P>
  5056. </Arrhenius>
  5057. </rateCoeff>
  5058. <reactants>CH3:2.0</reactants>
  5059. <products>H:1.0 C2H5:1</products>
  5060. </reaction>
  5061. <!-- reaction 0217 -->
  5062. <reaction id="0217" reversible="yes" type="plog">
  5063. <equation>C2H5 + O2 [=] C2H4 + HO2</equation>
  5064. <rateCoeff>
  5065. <Arrhenius>
  5066. <A>2.094000E+06</A>
  5067. <b>0.49</b>
  5068. <E units="cal/mol">-391.400000</E>
  5069. <P units="atm">0.04</P>
  5070. </Arrhenius>
  5071. <Arrhenius>
  5072. <A>1.843000E+04</A>
  5073. <b>1.13</b>
  5074. <E units="cal/mol">-720.600000</E>
  5075. <P units="atm">1.0</P>
  5076. </Arrhenius>
  5077. <Arrhenius>
  5078. <A>7.561000E+11</A>
  5079. <b>-1.01</b>
  5080. <E units="cal/mol">4749.000000</E>
  5081. <P units="atm">10.0</P>
  5082. </Arrhenius>
  5083. </rateCoeff>
  5084. <reactants>C2H5:1.0 O2:1</reactants>
  5085. <products>C2H4:1.0 HO2:1</products>
  5086. </reaction>
  5087. <!-- reaction 0218 -->
  5088. <reaction id="0218" reversible="yes" type="falloff">
  5089. <equation>C2H3 + H (+ M) [=] C2H4 (+ M)</equation>
  5090. <rateCoeff>
  5091. <Arrhenius>
  5092. <A>6.080000E+09</A>
  5093. <b>0.27</b>
  5094. <E units="cal/mol">280.000000</E>
  5095. </Arrhenius>
  5096. <Arrhenius name="k0">
  5097. <A>1.400000E+24</A>
  5098. <b>-3.86</b>
  5099. <E units="cal/mol">3320.000000</E>
  5100. </Arrhenius>
  5101. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  5102. <falloff type="Troe">0.782 207.5 2663 6095 </falloff>
  5103. </rateCoeff>
  5104. <reactants>C2H3:1.0 H:1</reactants>
  5105. <products>C2H4:1.0</products>
  5106. </reaction>
  5107. <!-- reaction 0219 -->
  5108. <reaction id="0219" reversible="yes">
  5109. <equation>C2H4 + O2 [=] C2H3 + HO2</equation>
  5110. <rateCoeff>
  5111. <Arrhenius>
  5112. <A>4.220000E+10</A>
  5113. <b>0.0</b>
  5114. <E units="cal/mol">57623.100000</E>
  5115. </Arrhenius>
  5116. </rateCoeff>
  5117. <reactants>C2H4:1.0 O2:1</reactants>
  5118. <products>C2H3:1.0 HO2:1</products>
  5119. </reaction>
  5120. <!-- reaction 0220 -->
  5121. <reaction id="0220" reversible="yes">
  5122. <equation>C2H4 + H [=] C2H3 + H2</equation>
  5123. <rateCoeff>
  5124. <Arrhenius>
  5125. <A>5.070000E+04</A>
  5126. <b>1.93</b>
  5127. <E units="cal/mol">12950.000000</E>
  5128. </Arrhenius>
  5129. </rateCoeff>
  5130. <reactants>C2H4:1.0 H:1</reactants>
  5131. <products>C2H3:1.0 H2:1</products>
  5132. </reaction>
  5133. <!-- reaction 0221 -->
  5134. <reaction id="0221" reversible="yes">
  5135. <equation>C2H4 + OH [=] C2H3 + H2O</equation>
  5136. <rateCoeff>
  5137. <Arrhenius>
  5138. <A>6.690000E+01</A>
  5139. <b>2.745</b>
  5140. <E units="cal/mol">2215.500000</E>
  5141. </Arrhenius>
  5142. </rateCoeff>
  5143. <reactants>C2H4:1.0 OH:1</reactants>
  5144. <products>C2H3:1.0 H2O:1</products>
  5145. </reaction>
  5146. <!-- reaction 0222 -->
  5147. <reaction id="0222" reversible="yes">
  5148. <equation>C2H4 + CH3O [=] C2H3 + CH3OH</equation>
  5149. <rateCoeff>
  5150. <Arrhenius>
  5151. <A>1.200000E+08</A>
  5152. <b>0.0</b>
  5153. <E units="cal/mol">6750.000000</E>
  5154. </Arrhenius>
  5155. </rateCoeff>
  5156. <reactants>C2H4:1.0 CH3O:1</reactants>
  5157. <products>C2H3:1.0 CH3OH:1</products>
  5158. </reaction>
  5159. <!-- reaction 0223 -->
  5160. <reaction id="0223" reversible="yes" duplicate="yes">
  5161. <equation>C2H4 + CH3 [=] C2H3 + CH4</equation>
  5162. <rateCoeff>
  5163. <Arrhenius>
  5164. <A>9.760000E-01</A>
  5165. <b>2.947</b>
  5166. <E units="cal/mol">15148.000000</E>
  5167. </Arrhenius>
  5168. </rateCoeff>
  5169. <reactants>C2H4:1.0 CH3:1</reactants>
  5170. <products>C2H3:1.0 CH4:1</products>
  5171. </reaction>
  5172. <!-- reaction 0224 -->
  5173. <reaction id="0224" reversible="yes" duplicate="yes">
  5174. <equation>C2H4 + CH3 [=] C2H3 + CH4</equation>
  5175. <rateCoeff>
  5176. <Arrhenius>
  5177. <A>8.130000E-08</A>
  5178. <b>4.417</b>
  5179. <E units="cal/mol">8835.800000</E>
  5180. </Arrhenius>
  5181. </rateCoeff>
  5182. <reactants>C2H4:1.0 CH3:1</reactants>
  5183. <products>C2H3:1.0 CH4:1</products>
  5184. </reaction>
  5185. <!-- reaction 0225 -->
  5186. <reaction id="0225" reversible="yes">
  5187. <equation>C2H4 + O [=] CH3 + HCO</equation>
  5188. <rateCoeff>
  5189. <Arrhenius>
  5190. <A>7.453000E+03</A>
  5191. <b>1.88</b>
  5192. <E units="cal/mol">183.000000</E>
  5193. </Arrhenius>
  5194. </rateCoeff>
  5195. <reactants>C2H4:1.0 O:1</reactants>
  5196. <products>CH3:1.0 HCO:1</products>
  5197. </reaction>
  5198. <!-- reaction 0226 -->
  5199. <reaction id="0226" reversible="yes">
  5200. <equation>CH + CH4 [=] C2H4 + H</equation>
  5201. <rateCoeff>
  5202. <Arrhenius>
  5203. <A>6.000000E+10</A>
  5204. <b>0.0</b>
  5205. <E units="cal/mol">0.000000</E>
  5206. </Arrhenius>
  5207. </rateCoeff>
  5208. <reactants>CH:1.0 CH4:1</reactants>
  5209. <products>C2H4:1.0 H:1</products>
  5210. </reaction>
  5211. <!-- reaction 0227 -->
  5212. <reaction id="0227" reversible="yes" type="plog">
  5213. <equation>C2H4 + OH [=] CH3 + CH2O</equation>
  5214. <rateCoeff>
  5215. <Arrhenius>
  5216. <A>5.350000E-03</A>
  5217. <b>2.92</b>
  5218. <E units="cal/mol">-1732.700000</E>
  5219. <P units="atm">0.01</P>
  5220. </Arrhenius>
  5221. <Arrhenius>
  5222. <A>3.190000E-02</A>
  5223. <b>2.71</b>
  5224. <E units="cal/mol">-1172.300000</E>
  5225. <P units="atm">0.025</P>
  5226. </Arrhenius>
  5227. <Arrhenius>
  5228. <A>5.550000E-01</A>
  5229. <b>2.36</b>
  5230. <E units="cal/mol">-180.800000</E>
  5231. <P units="atm">0.1</P>
  5232. </Arrhenius>
  5233. <Arrhenius>
  5234. <A>1.780000E+02</A>
  5235. <b>1.68</b>
  5236. <E units="cal/mol">2060.500000</E>
  5237. <P units="atm">1.0</P>
  5238. </Arrhenius>
  5239. <Arrhenius>
  5240. <A>2.370000E+06</A>
  5241. <b>0.56</b>
  5242. <E units="cal/mol">6006.700000</E>
  5243. <P units="atm">10.0</P>
  5244. </Arrhenius>
  5245. <Arrhenius>
  5246. <A>2.760000E+10</A>
  5247. <b>-0.5</b>
  5248. <E units="cal/mol">11455.100000</E>
  5249. <P units="atm">100.0</P>
  5250. </Arrhenius>
  5251. </rateCoeff>
  5252. <reactants>C2H4:1.0 OH:1</reactants>
  5253. <products>CH3:1.0 CH2O:1</products>
  5254. </reaction>
  5255. <!-- reaction 0228 -->
  5256. <reaction id="0228" reversible="yes" type="falloff">
  5257. <equation>C2H2 + H (+ M) [=] C2H3 (+ M)</equation>
  5258. <rateCoeff>
  5259. <Arrhenius>
  5260. <A>1.710000E+07</A>
  5261. <b>1.266</b>
  5262. <E units="cal/mol">2709.000000</E>
  5263. </Arrhenius>
  5264. <Arrhenius name="k0">
  5265. <A>6.346000E+25</A>
  5266. <b>-4.664</b>
  5267. <E units="cal/mol">3780.000000</E>
  5268. </Arrhenius>
  5269. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  5270. <falloff type="Troe">0.788 -10200 1e-30 </falloff>
  5271. </rateCoeff>
  5272. <reactants>C2H2:1.0 H:1</reactants>
  5273. <products>C2H3:1.0</products>
  5274. </reaction>
  5275. <!-- reaction 0229 -->
  5276. <reaction id="0229" reversible="yes" duplicate="yes" type="plog">
  5277. <equation>C2H3 + O2 [=] C2H2 + HO2</equation>
  5278. <rateCoeff>
  5279. <Arrhenius>
  5280. <A>1.080000E+04</A>
  5281. <b>1.28</b>
  5282. <E units="cal/mol">3322.000000</E>
  5283. <P units="atm">0.01</P>
  5284. </Arrhenius>
  5285. <Arrhenius>
  5286. <A>7.750000E+03</A>
  5287. <b>1.33</b>
  5288. <E units="cal/mol">3216.000000</E>
  5289. <P units="atm">0.1</P>
  5290. </Arrhenius>
  5291. <Arrhenius>
  5292. <A>1.210000E+04</A>
  5293. <b>1.27</b>
  5294. <E units="cal/mol">3311.000000</E>
  5295. <P units="atm">0.316</P>
  5296. </Arrhenius>
  5297. <Arrhenius>
  5298. <A>2.150000E+04</A>
  5299. <b>1.19</b>
  5300. <E units="cal/mol">3367.000000</E>
  5301. <P units="atm">1.0</P>
  5302. </Arrhenius>
  5303. <Arrhenius>
  5304. <A>1.130000E+05</A>
  5305. <b>1.0</b>
  5306. <E units="cal/mol">3695.000000</E>
  5307. <P units="atm">3.16</P>
  5308. </Arrhenius>
  5309. <Arrhenius>
  5310. <A>1.310000E+08</A>
  5311. <b>0.12</b>
  5312. <E units="cal/mol">5872.000000</E>
  5313. <P units="atm">10.0</P>
  5314. </Arrhenius>
  5315. <Arrhenius>
  5316. <A>1.190000E+06</A>
  5317. <b>0.82</b>
  5318. <E units="cal/mol">5617.000000</E>
  5319. <P units="atm">31.6</P>
  5320. </Arrhenius>
  5321. <Arrhenius>
  5322. <A>1.060000E+14</A>
  5323. <b>-1.45</b>
  5324. <E units="cal/mol">12230.000000</E>
  5325. <P units="atm">100.0</P>
  5326. </Arrhenius>
  5327. </rateCoeff>
  5328. <reactants>C2H3:1.0 O2:1</reactants>
  5329. <products>C2H2:1.0 HO2:1</products>
  5330. </reaction>
  5331. <!-- reaction 0230 -->
  5332. <reaction id="0230" reversible="yes" duplicate="yes" type="plog">
  5333. <equation>C2H3 + O2 [=] C2H2 + HO2</equation>
  5334. <rateCoeff>
  5335. <Arrhenius>
  5336. <A>4.760000E-02</A>
  5337. <b>2.75</b>
  5338. <E units="cal/mol">-796.400000</E>
  5339. <P units="atm">0.01</P>
  5340. </Arrhenius>
  5341. <Arrhenius>
  5342. <A>5.160000E-02</A>
  5343. <b>2.73</b>
  5344. <E units="cal/mol">-768.300000</E>
  5345. <P units="atm">0.1</P>
  5346. </Arrhenius>
  5347. <Arrhenius>
  5348. <A>5.550000E-02</A>
  5349. <b>2.73</b>
  5350. <E units="cal/mol">-658.500000</E>
  5351. <P units="atm">0.316</P>
  5352. </Arrhenius>
  5353. <Arrhenius>
  5354. <A>4.600000E-02</A>
  5355. <b>2.76</b>
  5356. <E units="cal/mol">-492.800000</E>
  5357. <P units="atm">1.0</P>
  5358. </Arrhenius>
  5359. <Arrhenius>
  5360. <A>3.750000E-03</A>
  5361. <b>3.07</b>
  5362. <E units="cal/mol">-601.000000</E>
  5363. <P units="atm">3.16</P>
  5364. </Arrhenius>
  5365. <Arrhenius>
  5366. <A>5.480000E-03</A>
  5367. <b>3.07</b>
  5368. <E units="cal/mol">85.700000</E>
  5369. <P units="atm">10.0</P>
  5370. </Arrhenius>
  5371. <Arrhenius>
  5372. <A>4.470000E+05</A>
  5373. <b>0.0</b>
  5374. <E units="cal/mol">955.000000</E>
  5375. <P units="atm">31.6</P>
  5376. </Arrhenius>
  5377. <Arrhenius>
  5378. <A>2.020000E-02</A>
  5379. <b>2.94</b>
  5380. <E units="cal/mol">1847.000000</E>
  5381. <P units="atm">100.0</P>
  5382. </Arrhenius>
  5383. </rateCoeff>
  5384. <reactants>C2H3:1.0 O2:1</reactants>
  5385. <products>C2H2:1.0 HO2:1</products>
  5386. </reaction>
  5387. <!-- reaction 0231 -->
  5388. <reaction id="0231" reversible="yes" duplicate="yes" type="plog">
  5389. <equation>C2H3 + O2 [=] CH2CO + OH</equation>
  5390. <rateCoeff>
  5391. <Arrhenius>
  5392. <A>8.660000E-01</A>
  5393. <b>2.41</b>
  5394. <E units="cal/mol">6061.000000</E>
  5395. <P units="atm">0.01</P>
  5396. </Arrhenius>
  5397. <Arrhenius>
  5398. <A>8.910000E-01</A>
  5399. <b>2.41</b>
  5400. <E units="cal/mol">6078.000000</E>
  5401. <P units="atm">0.1</P>
  5402. </Arrhenius>
  5403. <Arrhenius>
  5404. <A>9.430000E-01</A>
  5405. <b>2.4</b>
  5406. <E units="cal/mol">6112.000000</E>
  5407. <P units="atm">0.316</P>
  5408. </Arrhenius>
  5409. <Arrhenius>
  5410. <A>1.060000E+00</A>
  5411. <b>2.39</b>
  5412. <E units="cal/mol">6180.000000</E>
  5413. <P units="atm">1.0</P>
  5414. </Arrhenius>
  5415. <Arrhenius>
  5416. <A>1.090000E+00</A>
  5417. <b>2.38</b>
  5418. <E units="cal/mol">6179.000000</E>
  5419. <P units="atm">3.16</P>
  5420. </Arrhenius>
  5421. <Arrhenius>
  5422. <A>1.390000E+00</A>
  5423. <b>2.36</b>
  5424. <E units="cal/mol">6074.000000</E>
  5425. <P units="atm">10.0</P>
  5426. </Arrhenius>
  5427. <Arrhenius>
  5428. <A>2.490000E+03</A>
  5429. <b>1.42</b>
  5430. <E units="cal/mol">8480.000000</E>
  5431. <P units="atm">31.6</P>
  5432. </Arrhenius>
  5433. <Arrhenius>
  5434. <A>1.660000E+07</A>
  5435. <b>0.36</b>
  5436. <E units="cal/mol">12010.000000</E>
  5437. <P units="atm">100.0</P>
  5438. </Arrhenius>
  5439. </rateCoeff>
  5440. <reactants>C2H3:1.0 O2:1</reactants>
  5441. <products>CH2CO:1.0 OH:1</products>
  5442. </reaction>
  5443. <!-- reaction 0232 -->
  5444. <reaction id="0232" reversible="yes" duplicate="yes" type="plog">
  5445. <equation>C2H3 + O2 [=] CH2CO + OH</equation>
  5446. <rateCoeff>
  5447. <Arrhenius>
  5448. <A>1.820000E-04</A>
  5449. <b>3.12</b>
  5450. <E units="cal/mol">1331.000000</E>
  5451. <P units="atm">0.01</P>
  5452. </Arrhenius>
  5453. <Arrhenius>
  5454. <A>2.070000E-04</A>
  5455. <b>3.11</b>
  5456. <E units="cal/mol">1383.000000</E>
  5457. <P units="atm">0.1</P>
  5458. </Arrhenius>
  5459. <Arrhenius>
  5460. <A>2.710000E-04</A>
  5461. <b>3.08</b>
  5462. <E units="cal/mol">1496.000000</E>
  5463. <P units="atm">0.316</P>
  5464. </Arrhenius>
  5465. <Arrhenius>
  5466. <A>5.260000E-04</A>
  5467. <b>3.01</b>
  5468. <E units="cal/mol">1777.000000</E>
  5469. <P units="atm">1.0</P>
  5470. </Arrhenius>
  5471. <Arrhenius>
  5472. <A>1.370000E-03</A>
  5473. <b>2.9</b>
  5474. <E units="cal/mol">2225.000000</E>
  5475. <P units="atm">3.16</P>
  5476. </Arrhenius>
  5477. <Arrhenius>
  5478. <A>4.190000E-04</A>
  5479. <b>2.93</b>
  5480. <E units="cal/mol">2052.000000</E>
  5481. <P units="atm">10.0</P>
  5482. </Arrhenius>
  5483. <Arrhenius>
  5484. <A>1.190000E-07</A>
  5485. <b>4.21</b>
  5486. <E units="cal/mol">2043.000000</E>
  5487. <P units="atm">31.6</P>
  5488. </Arrhenius>
  5489. <Arrhenius>
  5490. <A>1.300000E-06</A>
  5491. <b>3.97</b>
  5492. <E units="cal/mol">3414.000000</E>
  5493. <P units="atm">100.0</P>
  5494. </Arrhenius>
  5495. </rateCoeff>
  5496. <reactants>C2H3:1.0 O2:1</reactants>
  5497. <products>CH2CO:1.0 OH:1</products>
  5498. </reaction>
  5499. <!-- reaction 0233 -->
  5500. <reaction id="0233" reversible="yes" duplicate="yes" type="plog">
  5501. <equation>C2H3 + O2 [=] CH2O + HCO</equation>
  5502. <rateCoeff>
  5503. <Arrhenius>
  5504. <A>2.490000E+33</A>
  5505. <b>-7.6</b>
  5506. <E units="cal/mol">12640.000000</E>
  5507. <P units="atm">0.01</P>
  5508. </Arrhenius>
  5509. <Arrhenius>
  5510. <A>2.430000E+33</A>
  5511. <b>-7.6</b>
  5512. <E units="cal/mol">12610.000000</E>
  5513. <P units="atm">0.1</P>
  5514. </Arrhenius>
  5515. <Arrhenius>
  5516. <A>1.950000E+33</A>
  5517. <b>-7.57</b>
  5518. <E units="cal/mol">12490.000000</E>
  5519. <P units="atm">0.316</P>
  5520. </Arrhenius>
  5521. <Arrhenius>
  5522. <A>2.730000E+32</A>
  5523. <b>-7.32</b>
  5524. <E units="cal/mol">11820.000000</E>
  5525. <P units="atm">1.0</P>
  5526. </Arrhenius>
  5527. <Arrhenius>
  5528. <A>1.430000E+33</A>
  5529. <b>-7.47</b>
  5530. <E units="cal/mol">12460.000000</E>
  5531. <P units="atm">3.16</P>
  5532. </Arrhenius>
  5533. <Arrhenius>
  5534. <A>5.180000E+32</A>
  5535. <b>-7.2</b>
  5536. <E units="cal/mol">13430.000000</E>
  5537. <P units="atm">10.0</P>
  5538. </Arrhenius>
  5539. <Arrhenius>
  5540. <A>3.190000E+17</A>
  5541. <b>-2.57</b>
  5542. <E units="cal/mol">5578.000000</E>
  5543. <P units="atm">31.6</P>
  5544. </Arrhenius>
  5545. <Arrhenius>
  5546. <A>2.730000E+30</A>
  5547. <b>-6.28</b>
  5548. <E units="cal/mol">16000.000000</E>
  5549. <P units="atm">100.0</P>
  5550. </Arrhenius>
  5551. </rateCoeff>
  5552. <reactants>C2H3:1.0 O2:1</reactants>
  5553. <products>CH2O:1.0 HCO:1</products>
  5554. </reaction>
  5555. <!-- reaction 0234 -->
  5556. <reaction id="0234" reversible="yes" duplicate="yes" type="plog">
  5557. <equation>C2H3 + O2 [=] CH2O + HCO</equation>
  5558. <rateCoeff>
  5559. <Arrhenius>
  5560. <A>4.540000E+12</A>
  5561. <b>-1.28</b>
  5562. <E units="cal/mol">515.300000</E>
  5563. <P units="atm">0.01</P>
  5564. </Arrhenius>
  5565. <Arrhenius>
  5566. <A>4.590000E+12</A>
  5567. <b>-1.28</b>
  5568. <E units="cal/mol">513.000000</E>
  5569. <P units="atm">0.1</P>
  5570. </Arrhenius>
  5571. <Arrhenius>
  5572. <A>4.810000E+12</A>
  5573. <b>-1.29</b>
  5574. <E units="cal/mol">520.600000</E>
  5575. <P units="atm">0.316</P>
  5576. </Arrhenius>
  5577. <Arrhenius>
  5578. <A>6.080000E+12</A>
  5579. <b>-1.31</b>
  5580. <E units="cal/mol">645.700000</E>
  5581. <P units="atm">1.0</P>
  5582. </Arrhenius>
  5583. <Arrhenius>
  5584. <A>9.450000E+12</A>
  5585. <b>-1.36</b>
  5586. <E units="cal/mol">1066.000000</E>
  5587. <P units="atm">3.16</P>
  5588. </Arrhenius>
  5589. <Arrhenius>
  5590. <A>2.560000E+12</A>
  5591. <b>-1.18</b>
  5592. <E units="cal/mol">1429.000000</E>
  5593. <P units="atm">10.0</P>
  5594. </Arrhenius>
  5595. <Arrhenius>
  5596. <A>1.030000E+66</A>
  5597. <b>-19.23</b>
  5598. <E units="cal/mol">14760.000000</E>
  5599. <P units="atm">31.6</P>
  5600. </Arrhenius>
  5601. <Arrhenius>
  5602. <A>4.210000E+07</A>
  5603. <b>0.19</b>
  5604. <E units="cal/mol">830.600000</E>
  5605. <P units="atm">100.0</P>
  5606. </Arrhenius>
  5607. </rateCoeff>
  5608. <reactants>C2H3:1.0 O2:1</reactants>
  5609. <products>CH2O:1.0 HCO:1</products>
  5610. </reaction>
  5611. <!-- reaction 0235 -->
  5612. <reaction id="0235" reversible="no" duplicate="yes" type="plog">
  5613. <equation>C2H3 + O2 =] CH2O + H + CO</equation>
  5614. <rateCoeff>
  5615. <Arrhenius>
  5616. <A>5.820000E+33</A>
  5617. <b>-7.6</b>
  5618. <E units="cal/mol">12640.000000</E>
  5619. <P units="atm">0.01</P>
  5620. </Arrhenius>
  5621. <Arrhenius>
  5622. <A>5.660000E+33</A>
  5623. <b>-7.6</b>
  5624. <E units="cal/mol">12610.000000</E>
  5625. <P units="atm">0.1</P>
  5626. </Arrhenius>
  5627. <Arrhenius>
  5628. <A>4.550000E+33</A>
  5629. <b>-7.57</b>
  5630. <E units="cal/mol">12490.000000</E>
  5631. <P units="atm">0.316</P>
  5632. </Arrhenius>
  5633. <Arrhenius>
  5634. <A>6.360000E+32</A>
  5635. <b>-7.32</b>
  5636. <E units="cal/mol">11820.000000</E>
  5637. <P units="atm">1.0</P>
  5638. </Arrhenius>
  5639. <Arrhenius>
  5640. <A>3.350000E+33</A>
  5641. <b>-7.47</b>
  5642. <E units="cal/mol">12460.000000</E>
  5643. <P units="atm">3.16</P>
  5644. </Arrhenius>
  5645. <Arrhenius>
  5646. <A>1.210000E+33</A>
  5647. <b>-7.2</b>
  5648. <E units="cal/mol">13430.000000</E>
  5649. <P units="atm">10.0</P>
  5650. </Arrhenius>
  5651. <Arrhenius>
  5652. <A>7.430000E+17</A>
  5653. <b>-2.57</b>
  5654. <E units="cal/mol">5578.000000</E>
  5655. <P units="atm">31.6</P>
  5656. </Arrhenius>
  5657. <Arrhenius>
  5658. <A>6.360000E+30</A>
  5659. <b>-6.28</b>
  5660. <E units="cal/mol">16000.000000</E>
  5661. <P units="atm">100.0</P>
  5662. </Arrhenius>
  5663. </rateCoeff>
  5664. <reactants>C2H3:1.0 O2:1</reactants>
  5665. <products>CH2O:1.0 H:1 CO:1</products>
  5666. </reaction>
  5667. <!-- reaction 0236 -->
  5668. <reaction id="0236" reversible="no" duplicate="yes" type="plog">
  5669. <equation>C2H3 + O2 =] CH2O + H + CO</equation>
  5670. <rateCoeff>
  5671. <Arrhenius>
  5672. <A>1.060000E+13</A>
  5673. <b>-1.28</b>
  5674. <E units="cal/mol">515.300000</E>
  5675. <P units="atm">0.01</P>
  5676. </Arrhenius>
  5677. <Arrhenius>
  5678. <A>1.070000E+13</A>
  5679. <b>-1.28</b>
  5680. <E units="cal/mol">513.000000</E>
  5681. <P units="atm">0.1</P>
  5682. </Arrhenius>
  5683. <Arrhenius>
  5684. <A>1.130000E+13</A>
  5685. <b>-1.29</b>
  5686. <E units="cal/mol">520.600000</E>
  5687. <P units="atm">0.316</P>
  5688. </Arrhenius>
  5689. <Arrhenius>
  5690. <A>1.420000E+13</A>
  5691. <b>-1.31</b>
  5692. <E units="cal/mol">645.700000</E>
  5693. <P units="atm">1.0</P>
  5694. </Arrhenius>
  5695. <Arrhenius>
  5696. <A>2.200000E+13</A>
  5697. <b>-1.36</b>
  5698. <E units="cal/mol">1066.000000</E>
  5699. <P units="atm">3.16</P>
  5700. </Arrhenius>
  5701. <Arrhenius>
  5702. <A>5.980000E+12</A>
  5703. <b>-1.18</b>
  5704. <E units="cal/mol">1429.000000</E>
  5705. <P units="atm">10.0</P>
  5706. </Arrhenius>
  5707. <Arrhenius>
  5708. <A>2.390000E+66</A>
  5709. <b>-19.23</b>
  5710. <E units="cal/mol">14760.000000</E>
  5711. <P units="atm">31.6</P>
  5712. </Arrhenius>
  5713. <Arrhenius>
  5714. <A>9.810000E+07</A>
  5715. <b>0.19</b>
  5716. <E units="cal/mol">830.600000</E>
  5717. <P units="atm">100.0</P>
  5718. </Arrhenius>
  5719. </rateCoeff>
  5720. <reactants>C2H3:1.0 O2:1</reactants>
  5721. <products>CH2O:1.0 H:1 CO:1</products>
  5722. </reaction>
  5723. <!-- reaction 0237 -->
  5724. <reaction id="0237" reversible="yes" duplicate="yes" type="plog">
  5725. <equation>C2H3 + O2 [=] CO + CH3O</equation>
  5726. <rateCoeff>
  5727. <Arrhenius>
  5728. <A>8.190000E+15</A>
  5729. <b>-2.66</b>
  5730. <E units="cal/mol">3201.000000</E>
  5731. <P units="atm">0.01</P>
  5732. </Arrhenius>
  5733. <Arrhenius>
  5734. <A>4.060000E+11</A>
  5735. <b>-1.32</b>
  5736. <E units="cal/mol">885.800000</E>
  5737. <P units="atm">0.1</P>
  5738. </Arrhenius>
  5739. <Arrhenius>
  5740. <A>4.340000E+11</A>
  5741. <b>-1.33</b>
  5742. <E units="cal/mol">900.600000</E>
  5743. <P units="atm">0.316</P>
  5744. </Arrhenius>
  5745. <Arrhenius>
  5746. <A>1.030000E+08</A>
  5747. <b>-0.33</b>
  5748. <E units="cal/mol">-747.800000</E>
  5749. <P units="atm">1.0</P>
  5750. </Arrhenius>
  5751. <Arrhenius>
  5752. <A>1.890000E+09</A>
  5753. <b>-3.0</b>
  5754. <E units="cal/mol">-8995.000000</E>
  5755. <P units="atm">3.16</P>
  5756. </Arrhenius>
  5757. <Arrhenius>
  5758. <A>1.930000E+21</A>
  5759. <b>-5.63</b>
  5760. <E units="cal/mol">1.800000</E>
  5761. <P units="atm">10.0</P>
  5762. </Arrhenius>
  5763. <Arrhenius>
  5764. <A>1.100000E+15</A>
  5765. <b>-2.22</b>
  5766. <E units="cal/mol">5178.000000</E>
  5767. <P units="atm">31.6</P>
  5768. </Arrhenius>
  5769. <Arrhenius>
  5770. <A>5.790000E+29</A>
  5771. <b>-6.45</b>
  5772. <E units="cal/mol">16810.000000</E>
  5773. <P units="atm">100.0</P>
  5774. </Arrhenius>
  5775. </rateCoeff>
  5776. <reactants>C2H3:1.0 O2:1</reactants>
  5777. <products>CO:1.0 CH3O:1</products>
  5778. </reaction>
  5779. <!-- reaction 0238 -->
  5780. <reaction id="0238" reversible="yes" duplicate="yes" type="plog">
  5781. <equation>C2H3 + O2 [=] CO + CH3O</equation>
  5782. <rateCoeff>
  5783. <Arrhenius>
  5784. <A>1.290000E+06</A>
  5785. <b>0.18</b>
  5786. <E units="cal/mol">-1717.000000</E>
  5787. <P units="atm">0.01</P>
  5788. </Arrhenius>
  5789. <Arrhenius>
  5790. <A>5.990000E+08</A>
  5791. <b>-2.93</b>
  5792. <E units="cal/mol">-9564.000000</E>
  5793. <P units="atm">0.1</P>
  5794. </Arrhenius>
  5795. <Arrhenius>
  5796. <A>2.910000E+08</A>
  5797. <b>-2.93</b>
  5798. <E units="cal/mol">-10120.000000</E>
  5799. <P units="atm">0.316</P>
  5800. </Arrhenius>
  5801. <Arrhenius>
  5802. <A>5.770000E+18</A>
  5803. <b>-3.54</b>
  5804. <E units="cal/mol">4772.000000</E>
  5805. <P units="atm">1.0</P>
  5806. </Arrhenius>
  5807. <Arrhenius>
  5808. <A>4.990000E+12</A>
  5809. <b>-1.62</b>
  5810. <E units="cal/mol">1849.000000</E>
  5811. <P units="atm">3.16</P>
  5812. </Arrhenius>
  5813. <Arrhenius>
  5814. <A>9.330000E+13</A>
  5815. <b>-1.96</b>
  5816. <E units="cal/mol">3324.000000</E>
  5817. <P units="atm">10.0</P>
  5818. </Arrhenius>
  5819. <Arrhenius>
  5820. <A>1.020000E+69</A>
  5821. <b>-20.69</b>
  5822. <E units="cal/mol">15860.000000</E>
  5823. <P units="atm">31.6</P>
  5824. </Arrhenius>
  5825. <Arrhenius>
  5826. <A>1.100000E+06</A>
  5827. <b>0.31</b>
  5828. <E units="cal/mol">1024.000000</E>
  5829. <P units="atm">100.0</P>
  5830. </Arrhenius>
  5831. </rateCoeff>
  5832. <reactants>C2H3:1.0 O2:1</reactants>
  5833. <products>CO:1.0 CH3O:1</products>
  5834. </reaction>
  5835. <!-- reaction 0239 -->
  5836. <reaction id="0239" reversible="yes" duplicate="yes" type="plog">
  5837. <equation>C2H3 + O2 [=] CO2 + CH3</equation>
  5838. <rateCoeff>
  5839. <Arrhenius>
  5840. <A>2.370000E+32</A>
  5841. <b>-7.76</b>
  5842. <E units="cal/mol">12630.000000</E>
  5843. <P units="atm">0.01</P>
  5844. </Arrhenius>
  5845. <Arrhenius>
  5846. <A>1.730000E+32</A>
  5847. <b>-7.72</b>
  5848. <E units="cal/mol">12520.000000</E>
  5849. <P units="atm">0.1</P>
  5850. </Arrhenius>
  5851. <Arrhenius>
  5852. <A>4.470000E+31</A>
  5853. <b>-7.55</b>
  5854. <E units="cal/mol">12140.000000</E>
  5855. <P units="atm">0.316</P>
  5856. </Arrhenius>
  5857. <Arrhenius>
  5858. <A>7.250000E+28</A>
  5859. <b>-6.7</b>
  5860. <E units="cal/mol">10440.000000</E>
  5861. <P units="atm">1.0</P>
  5862. </Arrhenius>
  5863. <Arrhenius>
  5864. <A>3.630000E+32</A>
  5865. <b>-7.75</b>
  5866. <E units="cal/mol">12830.000000</E>
  5867. <P units="atm">3.16</P>
  5868. </Arrhenius>
  5869. <Arrhenius>
  5870. <A>2.090000E+32</A>
  5871. <b>-7.53</b>
  5872. <E units="cal/mol">14050.000000</E>
  5873. <P units="atm">10.0</P>
  5874. </Arrhenius>
  5875. <Arrhenius>
  5876. <A>3.840000E+15</A>
  5877. <b>-2.44</b>
  5878. <E units="cal/mol">5408.000000</E>
  5879. <P units="atm">31.6</P>
  5880. </Arrhenius>
  5881. <Arrhenius>
  5882. <A>1.210000E+29</A>
  5883. <b>-6.32</b>
  5884. <E units="cal/mol">16190.000000</E>
  5885. <P units="atm">100.0</P>
  5886. </Arrhenius>
  5887. </rateCoeff>
  5888. <reactants>C2H3:1.0 O2:1</reactants>
  5889. <products>CO2:1.0 CH3:1</products>
  5890. </reaction>
  5891. <!-- reaction 0240 -->
  5892. <reaction id="0240" reversible="yes" duplicate="yes" type="plog">
  5893. <equation>C2H3 + O2 [=] CO2 + CH3</equation>
  5894. <rateCoeff>
  5895. <Arrhenius>
  5896. <A>6.270000E+10</A>
  5897. <b>-1.16</b>
  5898. <E units="cal/mol">406.300000</E>
  5899. <P units="atm">0.01</P>
  5900. </Arrhenius>
  5901. <Arrhenius>
  5902. <A>6.240000E+10</A>
  5903. <b>-1.16</b>
  5904. <E units="cal/mol">401.400000</E>
  5905. <P units="atm">0.1</P>
  5906. </Arrhenius>
  5907. <Arrhenius>
  5908. <A>6.120000E+10</A>
  5909. <b>-1.16</b>
  5910. <E units="cal/mol">397.000000</E>
  5911. <P units="atm">0.316</P>
  5912. </Arrhenius>
  5913. <Arrhenius>
  5914. <A>5.320000E+10</A>
  5915. <b>-1.14</b>
  5916. <E units="cal/mol">446.700000</E>
  5917. <P units="atm">1.0</P>
  5918. </Arrhenius>
  5919. <Arrhenius>
  5920. <A>1.450000E+11</A>
  5921. <b>-1.26</b>
  5922. <E units="cal/mol">987.700000</E>
  5923. <P units="atm">3.16</P>
  5924. </Arrhenius>
  5925. <Arrhenius>
  5926. <A>5.020000E+10</A>
  5927. <b>-1.11</b>
  5928. <E units="cal/mol">1409.000000</E>
  5929. <P units="atm">10.0</P>
  5930. </Arrhenius>
  5931. <Arrhenius>
  5932. <A>1.400000E+67</A>
  5933. <b>-20.11</b>
  5934. <E units="cal/mol">15430.000000</E>
  5935. <P units="atm">31.6</P>
  5936. </Arrhenius>
  5937. <Arrhenius>
  5938. <A>9.210000E+05</A>
  5939. <b>0.25</b>
  5940. <E units="cal/mol">855.300000</E>
  5941. <P units="atm">100.0</P>
  5942. </Arrhenius>
  5943. </rateCoeff>
  5944. <reactants>C2H3:1.0 O2:1</reactants>
  5945. <products>CO2:1.0 CH3:1</products>
  5946. </reaction>
  5947. <!-- reaction 0241 -->
  5948. <reaction id="0241" reversible="yes">
  5949. <equation>C2H3 + H [=] C2H2 + H2</equation>
  5950. <rateCoeff>
  5951. <Arrhenius>
  5952. <A>1.700000E+11</A>
  5953. <b>0.0</b>
  5954. <E units="cal/mol">0.000000</E>
  5955. </Arrhenius>
  5956. </rateCoeff>
  5957. <reactants>C2H3:1.0 H:1</reactants>
  5958. <products>C2H2:1.0 H2:1</products>
  5959. </reaction>
  5960. <!-- reaction 0242 -->
  5961. <reaction id="0242" reversible="yes">
  5962. <equation>C2H3 + OH [=] C2H2 + H2O</equation>
  5963. <rateCoeff>
  5964. <Arrhenius>
  5965. <A>3.011000E+10</A>
  5966. <b>0.0</b>
  5967. <E units="cal/mol">0.000000</E>
  5968. </Arrhenius>
  5969. </rateCoeff>
  5970. <reactants>C2H3:1.0 OH:1</reactants>
  5971. <products>C2H2:1.0 H2O:1</products>
  5972. </reaction>
  5973. <!-- reaction 0243 -->
  5974. <reaction id="0243" reversible="yes">
  5975. <equation>C2H3 + CH3 [=] CH4 + C2H2</equation>
  5976. <rateCoeff>
  5977. <Arrhenius>
  5978. <A>3.920000E+08</A>
  5979. <b>0.0</b>
  5980. <E units="cal/mol">0.000000</E>
  5981. </Arrhenius>
  5982. </rateCoeff>
  5983. <reactants>C2H3:1.0 CH3:1</reactants>
  5984. <products>CH4:1.0 C2H2:1</products>
  5985. </reaction>
  5986. <!-- reaction 0244 -->
  5987. <reaction id="0244" reversible="yes">
  5988. <equation>C2H3 + C2H3 [=] C2H2 + C2H4</equation>
  5989. <rateCoeff>
  5990. <Arrhenius>
  5991. <A>9.600000E+08</A>
  5992. <b>0.0</b>
  5993. <E units="cal/mol">0.000000</E>
  5994. </Arrhenius>
  5995. </rateCoeff>
  5996. <reactants>C2H3:2.0</reactants>
  5997. <products>C2H2:1.0 C2H4:1</products>
  5998. </reaction>
  5999. <!-- reaction 0245 -->
  6000. <reaction id="0245" reversible="yes">
  6001. <equation>C2H2 + O [=] CH2 + CO</equation>
  6002. <rateCoeff>
  6003. <Arrhenius>
  6004. <A>7.395000E+05</A>
  6005. <b>1.28</b>
  6006. <E units="cal/mol">2472.000000</E>
  6007. </Arrhenius>
  6008. </rateCoeff>
  6009. <reactants>C2H2:1.0 O:1</reactants>
  6010. <products>CH2:1.0 CO:1</products>
  6011. </reaction>
  6012. <!-- reaction 0246 -->
  6013. <reaction id="0246" reversible="yes">
  6014. <equation>C2H2 + O [=] HCCO + H</equation>
  6015. <rateCoeff>
  6016. <Arrhenius>
  6017. <A>2.958000E+06</A>
  6018. <b>1.28</b>
  6019. <E units="cal/mol">2472.000000</E>
  6020. </Arrhenius>
  6021. </rateCoeff>
  6022. <reactants>C2H2:1.0 O:1</reactants>
  6023. <products>HCCO:1.0 H:1</products>
  6024. </reaction>
  6025. <!-- reaction 0247 -->
  6026. <reaction id="0247" reversible="yes">
  6027. <equation>C2H2 + HO2 [=] CH2CO + OH</equation>
  6028. <rateCoeff>
  6029. <Arrhenius>
  6030. <A>6.030000E+06</A>
  6031. <b>0.0</b>
  6032. <E units="cal/mol">7949.000000</E>
  6033. </Arrhenius>
  6034. </rateCoeff>
  6035. <reactants>C2H2:1.0 HO2:1</reactants>
  6036. <products>CH2CO:1.0 OH:1</products>
  6037. </reaction>
  6038. <!-- reaction 0248 -->
  6039. <reaction id="0248" reversible="yes">
  6040. <equation>C2H2 + HCO [=] C2H3 + CO</equation>
  6041. <rateCoeff>
  6042. <Arrhenius>
  6043. <A>1.000000E+04</A>
  6044. <b>2.0</b>
  6045. <E units="cal/mol">6000.000000</E>
  6046. </Arrhenius>
  6047. </rateCoeff>
  6048. <reactants>C2H2:1.0 HCO:1</reactants>
  6049. <products>C2H3:1.0 CO:1</products>
  6050. </reaction>
  6051. <!-- reaction 0249 -->
  6052. <reaction id="0249" reversible="yes" type="plog">
  6053. <equation>C2H2 + OH [=] CH2CO + H</equation>
  6054. <rateCoeff>
  6055. <Arrhenius>
  6056. <A>1.578000E+00</A>
  6057. <b>2.56</b>
  6058. <E units="cal/mol">-844.500000</E>
  6059. <P units="atm">0.01</P>
  6060. </Arrhenius>
  6061. <Arrhenius>
  6062. <A>1.518000E+01</A>
  6063. <b>2.28</b>
  6064. <E units="cal/mol">-292.100000</E>
  6065. <P units="atm">0.025</P>
  6066. </Arrhenius>
  6067. <Arrhenius>
  6068. <A>3.017000E+02</A>
  6069. <b>1.92</b>
  6070. <E units="cal/mol">598.100000</E>
  6071. <P units="atm">0.1</P>
  6072. </Arrhenius>
  6073. <Arrhenius>
  6074. <A>7.528000E+03</A>
  6075. <b>1.55</b>
  6076. <E units="cal/mol">2106.000000</E>
  6077. <P units="atm">1.0</P>
  6078. </Arrhenius>
  6079. <Arrhenius>
  6080. <A>5.101000E+03</A>
  6081. <b>1.65</b>
  6082. <E units="cal/mol">3400.000000</E>
  6083. <P units="atm">10.0</P>
  6084. </Arrhenius>
  6085. <Arrhenius>
  6086. <A>1.457000E+01</A>
  6087. <b>2.45</b>
  6088. <E units="cal/mol">4477.000000</E>
  6089. <P units="atm">100.0</P>
  6090. </Arrhenius>
  6091. </rateCoeff>
  6092. <reactants>C2H2:1.0 OH:1</reactants>
  6093. <products>CH2CO:1.0 H:1</products>
  6094. </reaction>
  6095. <!-- reaction 0250 -->
  6096. <reaction id="0250" reversible="yes" type="plog">
  6097. <equation>C2H2 + OH [=] CH3 + CO</equation>
  6098. <rateCoeff>
  6099. <Arrhenius>
  6100. <A>4.757000E+02</A>
  6101. <b>1.68</b>
  6102. <E units="cal/mol">-329.800000</E>
  6103. <P units="atm">0.01</P>
  6104. </Arrhenius>
  6105. <Arrhenius>
  6106. <A>4.372000E+03</A>
  6107. <b>1.4</b>
  6108. <E units="cal/mol">226.500000</E>
  6109. <P units="atm">0.025</P>
  6110. </Arrhenius>
  6111. <Arrhenius>
  6112. <A>7.648000E+04</A>
  6113. <b>1.05</b>
  6114. <E units="cal/mol">1115.000000</E>
  6115. <P units="atm">0.1</P>
  6116. </Arrhenius>
  6117. <Arrhenius>
  6118. <A>1.277000E+06</A>
  6119. <b>0.73</b>
  6120. <E units="cal/mol">2579.000000</E>
  6121. <P units="atm">1.0</P>
  6122. </Arrhenius>
  6123. <Arrhenius>
  6124. <A>4.312000E+05</A>
  6125. <b>0.92</b>
  6126. <E units="cal/mol">3736.000000</E>
  6127. <P units="atm">10.0</P>
  6128. </Arrhenius>
  6129. <Arrhenius>
  6130. <A>8.250000E+02</A>
  6131. <b>1.77</b>
  6132. <E units="cal/mol">4697.000000</E>
  6133. <P units="atm">100.0</P>
  6134. </Arrhenius>
  6135. </rateCoeff>
  6136. <reactants>C2H2:1.0 OH:1</reactants>
  6137. <products>CH3:1.0 CO:1</products>
  6138. </reaction>
  6139. <!-- reaction 0251 -->
  6140. <reaction id="0251" reversible="yes" type="falloff">
  6141. <equation>CH3CO (+ M) [=] CH3 + CO (+ M)</equation>
  6142. <rateCoeff>
  6143. <Arrhenius>
  6144. <A>1.070000E+12</A>
  6145. <b>0.63</b>
  6146. <E units="cal/mol">16900.000000</E>
  6147. </Arrhenius>
  6148. <Arrhenius name="k0">
  6149. <A>5.650000E+15</A>
  6150. <b>-0.97</b>
  6151. <E units="cal/mol">14600.000000</E>
  6152. </Arrhenius>
  6153. <falloff type="Troe">0.629 8.73e+09 5.52 7.6e+07 </falloff>
  6154. </rateCoeff>
  6155. <reactants>CH3CO:1.0</reactants>
  6156. <products>CH3:1.0 CO:1</products>
  6157. </reaction>
  6158. <!-- reaction 0252 -->
  6159. <reaction id="0252" reversible="yes" type="falloff">
  6160. <equation>CH3CO (+ M) [=] CH2CO + H (+ M)</equation>
  6161. <rateCoeff>
  6162. <Arrhenius>
  6163. <A>9.413000E+07</A>
  6164. <b>1.917</b>
  6165. <E units="cal/mol">44987.200000</E>
  6166. </Arrhenius>
  6167. <Arrhenius name="k0">
  6168. <A>1.516000E+48</A>
  6169. <b>-10.27</b>
  6170. <E units="cal/mol">55390.000000</E>
  6171. </Arrhenius>
  6172. <falloff type="Troe">0.6009 8.103e+09 667.7 5e+09 </falloff>
  6173. </rateCoeff>
  6174. <reactants>CH3CO:1.0</reactants>
  6175. <products>CH2CO:1.0 H:1</products>
  6176. </reaction>
  6177. <!-- reaction 0253 -->
  6178. <reaction id="0253" reversible="yes">
  6179. <equation>CH3CO + H [=] CH2CO + H2</equation>
  6180. <rateCoeff>
  6181. <Arrhenius>
  6182. <A>2.000000E+10</A>
  6183. <b>0.0</b>
  6184. <E units="cal/mol">0.000000</E>
  6185. </Arrhenius>
  6186. </rateCoeff>
  6187. <reactants>CH3CO:1.0 H:1</reactants>
  6188. <products>CH2CO:1.0 H2:1</products>
  6189. </reaction>
  6190. <!-- reaction 0254 -->
  6191. <reaction id="0254" reversible="yes">
  6192. <equation>CH3CO + O [=] CH2CO + OH</equation>
  6193. <rateCoeff>
  6194. <Arrhenius>
  6195. <A>2.000000E+10</A>
  6196. <b>0.0</b>
  6197. <E units="cal/mol">0.000000</E>
  6198. </Arrhenius>
  6199. </rateCoeff>
  6200. <reactants>CH3CO:1.0 O:1</reactants>
  6201. <products>CH2CO:1.0 OH:1</products>
  6202. </reaction>
  6203. <!-- reaction 0255 -->
  6204. <reaction id="0255" reversible="yes">
  6205. <equation>CH3CO + CH3 [=] CH2CO + CH4</equation>
  6206. <rateCoeff>
  6207. <Arrhenius>
  6208. <A>5.000000E+10</A>
  6209. <b>0.0</b>
  6210. <E units="cal/mol">0.000000</E>
  6211. </Arrhenius>
  6212. </rateCoeff>
  6213. <reactants>CH3CO:1.0 CH3:1</reactants>
  6214. <products>CH2CO:1.0 CH4:1</products>
  6215. </reaction>
  6216. <!-- reaction 0256 -->
  6217. <reaction id="0256" reversible="yes" type="falloff">
  6218. <equation>CH2 + CO (+ M) [=] CH2CO (+ M)</equation>
  6219. <rateCoeff>
  6220. <Arrhenius>
  6221. <A>8.100000E+08</A>
  6222. <b>0.0</b>
  6223. <E units="cal/mol">0.000000</E>
  6224. </Arrhenius>
  6225. <Arrhenius name="k0">
  6226. <A>2.690000E+27</A>
  6227. <b>-5.11</b>
  6228. <E units="cal/mol">7095.000000</E>
  6229. </Arrhenius>
  6230. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  6231. <falloff type="Troe">0.5907 275 1226 5185 </falloff>
  6232. </rateCoeff>
  6233. <reactants>CH2:1.0 CO:1</reactants>
  6234. <products>CH2CO:1.0</products>
  6235. </reaction>
  6236. <!-- reaction 0257 -->
  6237. <reaction id="0257" reversible="yes">
  6238. <equation>CH2CO + H [=] HCCO + H2</equation>
  6239. <rateCoeff>
  6240. <Arrhenius>
  6241. <A>1.401000E+12</A>
  6242. <b>-0.171</b>
  6243. <E units="cal/mol">8783.200000</E>
  6244. </Arrhenius>
  6245. </rateCoeff>
  6246. <reactants>CH2CO:1.0 H:1</reactants>
  6247. <products>HCCO:1.0 H2:1</products>
  6248. </reaction>
  6249. <!-- reaction 0258 -->
  6250. <reaction id="0258" reversible="yes">
  6251. <equation>CH2CO + O [=] HCCO + OH</equation>
  6252. <rateCoeff>
  6253. <Arrhenius>
  6254. <A>1.000000E+10</A>
  6255. <b>0.0</b>
  6256. <E units="cal/mol">8000.000000</E>
  6257. </Arrhenius>
  6258. </rateCoeff>
  6259. <reactants>CH2CO:1.0 O:1</reactants>
  6260. <products>HCCO:1.0 OH:1</products>
  6261. </reaction>
  6262. <!-- reaction 0259 -->
  6263. <reaction id="0259" reversible="yes">
  6264. <equation>CH2CO + OH [=] HCCO + H2O</equation>
  6265. <rateCoeff>
  6266. <Arrhenius>
  6267. <A>1.000000E+10</A>
  6268. <b>0.0</b>
  6269. <E units="cal/mol">2000.000000</E>
  6270. </Arrhenius>
  6271. </rateCoeff>
  6272. <reactants>CH2CO:1.0 OH:1</reactants>
  6273. <products>HCCO:1.0 H2O:1</products>
  6274. </reaction>
  6275. <!-- reaction 0260 -->
  6276. <reaction id="0260" reversible="yes">
  6277. <equation>CH2CO + H [=] CH3 + CO</equation>
  6278. <rateCoeff>
  6279. <Arrhenius>
  6280. <A>7.704000E+10</A>
  6281. <b>-0.171</b>
  6282. <E units="cal/mol">4183.200000</E>
  6283. </Arrhenius>
  6284. </rateCoeff>
  6285. <reactants>CH2CO:1.0 H:1</reactants>
  6286. <products>CH3:1.0 CO:1</products>
  6287. </reaction>
  6288. <!-- reaction 0261 -->
  6289. <reaction id="0261" reversible="yes">
  6290. <equation>CH + CH2O [=] H + CH2CO</equation>
  6291. <rateCoeff>
  6292. <Arrhenius>
  6293. <A>9.460000E+10</A>
  6294. <b>0.0</b>
  6295. <E units="cal/mol">-515.000000</E>
  6296. </Arrhenius>
  6297. </rateCoeff>
  6298. <reactants>CH:1.0 CH2O:1</reactants>
  6299. <products>H:1.0 CH2CO:1</products>
  6300. </reaction>
  6301. <!-- reaction 0262 -->
  6302. <reaction id="0262" reversible="yes">
  6303. <equation>CH2CO + O [=] CH2 + CO2</equation>
  6304. <rateCoeff>
  6305. <Arrhenius>
  6306. <A>1.750000E+09</A>
  6307. <b>0.0</b>
  6308. <E units="cal/mol">1350.000000</E>
  6309. </Arrhenius>
  6310. </rateCoeff>
  6311. <reactants>CH2CO:1.0 O:1</reactants>
  6312. <products>CH2:1.0 CO2:1</products>
  6313. </reaction>
  6314. <!-- reaction 0263 -->
  6315. <reaction id="0263" reversible="yes">
  6316. <equation>CH2CO + OH [=] CH2OH + CO</equation>
  6317. <rateCoeff>
  6318. <Arrhenius>
  6319. <A>2.000000E+09</A>
  6320. <b>0.0</b>
  6321. <E units="cal/mol">-1010.000000</E>
  6322. </Arrhenius>
  6323. </rateCoeff>
  6324. <reactants>CH2CO:1.0 OH:1</reactants>
  6325. <products>CH2OH:1.0 CO:1</products>
  6326. </reaction>
  6327. <!-- reaction 0264 -->
  6328. <reaction id="0264" reversible="yes">
  6329. <equation>CH2CO + CH3 [=] C2H5 + CO</equation>
  6330. <rateCoeff>
  6331. <Arrhenius>
  6332. <A>4.769000E+01</A>
  6333. <b>2.312</b>
  6334. <E units="cal/mol">9468.000000</E>
  6335. </Arrhenius>
  6336. </rateCoeff>
  6337. <reactants>CH2CO:1.0 CH3:1</reactants>
  6338. <products>C2H5:1.0 CO:1</products>
  6339. </reaction>
  6340. <!-- reaction 0265 -->
  6341. <reaction id="0265" reversible="no">
  6342. <equation>HCCO + OH =] H2 + CO + CO</equation>
  6343. <rateCoeff>
  6344. <Arrhenius>
  6345. <A>1.000000E+11</A>
  6346. <b>0.0</b>
  6347. <E units="cal/mol">0.000000</E>
  6348. </Arrhenius>
  6349. </rateCoeff>
  6350. <reactants>HCCO:1.0 OH:1</reactants>
  6351. <products>H2:1.0 CO:2</products>
  6352. </reaction>
  6353. <!-- reaction 0266 -->
  6354. <reaction id="0266" reversible="no">
  6355. <equation>HCCO + O =] H + CO + CO</equation>
  6356. <rateCoeff>
  6357. <Arrhenius>
  6358. <A>8.000000E+10</A>
  6359. <b>0.0</b>
  6360. <E units="cal/mol">0.000000</E>
  6361. </Arrhenius>
  6362. </rateCoeff>
  6363. <reactants>HCCO:1.0 O:1</reactants>
  6364. <products>H:1.0 CO:2</products>
  6365. </reaction>
  6366. <!-- reaction 0267 -->
  6367. <reaction id="0267" reversible="yes" type="threeBody">
  6368. <equation>CH + CO + M [=] HCCO + M</equation>
  6369. <rateCoeff>
  6370. <Arrhenius>
  6371. <A>7.570000E+16</A>
  6372. <b>-1.9</b>
  6373. <E units="cal/mol">0.000000</E>
  6374. </Arrhenius>
  6375. </rateCoeff>
  6376. <reactants>CH:1.0 CO:1</reactants>
  6377. <products>HCCO:1.0</products>
  6378. </reaction>
  6379. <!-- reaction 0268 -->
  6380. <reaction id="0268" reversible="no">
  6381. <equation>HCCO + O2 =] OH + CO + CO</equation>
  6382. <rateCoeff>
  6383. <Arrhenius>
  6384. <A>1.910000E+08</A>
  6385. <b>-0.02</b>
  6386. <E units="cal/mol">1020.000000</E>
  6387. </Arrhenius>
  6388. </rateCoeff>
  6389. <reactants>HCCO:1.0 O2:1</reactants>
  6390. <products>OH:1.0 CO:2</products>
  6391. </reaction>
  6392. <!-- reaction 0269 -->
  6393. <reaction id="0269" reversible="no">
  6394. <equation>HCCO + O2 =] CO2 + CO + H</equation>
  6395. <rateCoeff>
  6396. <Arrhenius>
  6397. <A>4.780000E+09</A>
  6398. <b>-0.142</b>
  6399. <E units="cal/mol">1150.000000</E>
  6400. </Arrhenius>
  6401. </rateCoeff>
  6402. <reactants>HCCO:1.0 O2:1</reactants>
  6403. <products>CO2:1.0 CO:1 H:1</products>
  6404. </reaction>
  6405. <!-- reaction 0270 -->
  6406. <reaction id="0270" reversible="yes">
  6407. <equation>CH + HCCO [=] CO + C2H2</equation>
  6408. <rateCoeff>
  6409. <Arrhenius>
  6410. <A>5.000000E+10</A>
  6411. <b>0.0</b>
  6412. <E units="cal/mol">0.000000</E>
  6413. </Arrhenius>
  6414. </rateCoeff>
  6415. <reactants>CH:1.0 HCCO:1</reactants>
  6416. <products>CO:1.0 C2H2:1</products>
  6417. </reaction>
  6418. <!-- reaction 0271 -->
  6419. <reaction id="0271" reversible="yes">
  6420. <equation>CH3O + HCO [=] CH3OH + CO</equation>
  6421. <rateCoeff>
  6422. <Arrhenius>
  6423. <A>9.000000E+10</A>
  6424. <b>0.0</b>
  6425. <E units="cal/mol">0.000000</E>
  6426. </Arrhenius>
  6427. </rateCoeff>
  6428. <reactants>CH3O:1.0 HCO:1</reactants>
  6429. <products>CH3OH:1.0 CO:1</products>
  6430. </reaction>
  6431. <!-- reaction 0272 -->
  6432. <reaction id="0272" reversible="yes">
  6433. <equation>IC3H7 + H [=] C2H5 + CH3</equation>
  6434. <rateCoeff>
  6435. <Arrhenius>
  6436. <A>2.000000E+10</A>
  6437. <b>0.0</b>
  6438. <E units="cal/mol">0.000000</E>
  6439. </Arrhenius>
  6440. </rateCoeff>
  6441. <reactants>IC3H7:1.0 H:1</reactants>
  6442. <products>C2H5:1.0 CH3:1</products>
  6443. </reaction>
  6444. <!-- reaction 0273 -->
  6445. <reaction id="0273" reversible="yes">
  6446. <equation>IC3H7 + OH [=] C3H6 + H2O</equation>
  6447. <rateCoeff>
  6448. <Arrhenius>
  6449. <A>2.410000E+10</A>
  6450. <b>0.0</b>
  6451. <E units="cal/mol">0.000000</E>
  6452. </Arrhenius>
  6453. </rateCoeff>
  6454. <reactants>IC3H7:1.0 OH:1</reactants>
  6455. <products>C3H6:1.0 H2O:1</products>
  6456. </reaction>
  6457. <!-- reaction 0274 -->
  6458. <reaction id="0274" reversible="yes" duplicate="yes" type="plog">
  6459. <equation>C2H3 + CH3 [=] C3H5-A + H</equation>
  6460. <rateCoeff>
  6461. <Arrhenius>
  6462. <A>4.120000E+26</A>
  6463. <b>-4.95</b>
  6464. <E units="cal/mol">8000.000000</E>
  6465. <P units="atm">0.01</P>
  6466. </Arrhenius>
  6467. <Arrhenius>
  6468. <A>4.860000E+27</A>
  6469. <b>-5.03</b>
  6470. <E units="cal/mol">11300.000000</E>
  6471. <P units="atm">0.1</P>
  6472. </Arrhenius>
  6473. <Arrhenius>
  6474. <A>5.300000E+26</A>
  6475. <b>-4.57</b>
  6476. <E units="cal/mol">14400.000000</E>
  6477. <P units="atm">1.0</P>
  6478. </Arrhenius>
  6479. <Arrhenius>
  6480. <A>1.320000E+27</A>
  6481. <b>-4.54</b>
  6482. <E units="cal/mol">19300.000000</E>
  6483. <P units="atm">10.0</P>
  6484. </Arrhenius>
  6485. <Arrhenius>
  6486. <A>5.160000E+25</A>
  6487. <b>-4.03</b>
  6488. <E units="cal/mol">23800.000000</E>
  6489. <P units="atm">100.0</P>
  6490. </Arrhenius>
  6491. </rateCoeff>
  6492. <reactants>C2H3:1.0 CH3:1</reactants>
  6493. <products>C3H5-A:1.0 H:1</products>
  6494. </reaction>
  6495. <!-- reaction 0275 -->
  6496. <reaction id="0275" reversible="yes" duplicate="yes" type="plog">
  6497. <equation>C2H3 + CH3 [=] C3H5-A + H</equation>
  6498. <rateCoeff>
  6499. <Arrhenius>
  6500. <A>5.730000E+12</A>
  6501. <b>-0.77</b>
  6502. <E units="cal/mol">1195.900000</E>
  6503. <P units="atm">0.01</P>
  6504. </Arrhenius>
  6505. <Arrhenius>
  6506. <A>2.060000E+10</A>
  6507. <b>-0.074</b>
  6508. <E units="cal/mol">1428.700000</E>
  6509. <P units="atm">0.1</P>
  6510. </Arrhenius>
  6511. <Arrhenius>
  6512. <A>4.480000E+07</A>
  6513. <b>0.6</b>
  6514. <E units="cal/mol">1421.600000</E>
  6515. <P units="atm">1.0</P>
  6516. </Arrhenius>
  6517. <Arrhenius>
  6518. <A>4.100000E+03</A>
  6519. <b>1.71</b>
  6520. <E units="cal/mol">1056.900000</E>
  6521. <P units="atm">10.0</P>
  6522. </Arrhenius>
  6523. <Arrhenius>
  6524. <A>1.370000E-04</A>
  6525. <b>3.91</b>
  6526. <E units="cal/mol">-353.550000</E>
  6527. <P units="atm">100.0</P>
  6528. </Arrhenius>
  6529. </rateCoeff>
  6530. <reactants>C2H3:1.0 CH3:1</reactants>
  6531. <products>C3H5-A:1.0 H:1</products>
  6532. </reaction>
  6533. <!-- reaction 0276 -->
  6534. <reaction id="0276" reversible="yes" type="plog">
  6535. <equation>C3H6 [=] C2H3 + CH3</equation>
  6536. <rateCoeff>
  6537. <Arrhenius>
  6538. <A>1.880000E+78</A>
  6539. <b>-18.7</b>
  6540. <E units="cal/mol">130000.000000</E>
  6541. <P units="atm">0.01</P>
  6542. </Arrhenius>
  6543. <Arrhenius>
  6544. <A>8.730000E+76</A>
  6545. <b>-17.9</b>
  6546. <E units="cal/mol">132000.000000</E>
  6547. <P units="atm">0.1</P>
  6548. </Arrhenius>
  6549. <Arrhenius>
  6550. <A>5.800000E+75</A>
  6551. <b>-17.2</b>
  6552. <E units="cal/mol">134000.000000</E>
  6553. <P units="atm">1.0</P>
  6554. </Arrhenius>
  6555. <Arrhenius>
  6556. <A>8.120000E+71</A>
  6557. <b>-15.8</b>
  6558. <E units="cal/mol">136000.000000</E>
  6559. <P units="atm">10.0</P>
  6560. </Arrhenius>
  6561. <Arrhenius>
  6562. <A>2.150000E+64</A>
  6563. <b>-13.4</b>
  6564. <E units="cal/mol">135000.000000</E>
  6565. <P units="atm">100.0</P>
  6566. </Arrhenius>
  6567. </rateCoeff>
  6568. <reactants>C3H6:1.0</reactants>
  6569. <products>C2H3:1.0 CH3:1</products>
  6570. </reaction>
  6571. <!-- reaction 0277 -->
  6572. <reaction id="0277" reversible="yes" duplicate="yes" type="plog">
  6573. <equation>C3H6 [=] C3H5-A + H</equation>
  6574. <rateCoeff>
  6575. <Arrhenius>
  6576. <A>9.160000E+74</A>
  6577. <b>-17.6</b>
  6578. <E units="cal/mol">120000.000000</E>
  6579. <P units="atm">0.01</P>
  6580. </Arrhenius>
  6581. <Arrhenius>
  6582. <A>1.730000E+70</A>
  6583. <b>-16.0</b>
  6584. <E units="cal/mol">120000.000000</E>
  6585. <P units="atm">0.1</P>
  6586. </Arrhenius>
  6587. <Arrhenius>
  6588. <A>1.080000E+71</A>
  6589. <b>-15.9</b>
  6590. <E units="cal/mol">124860.000000</E>
  6591. <P units="atm">1.0</P>
  6592. </Arrhenius>
  6593. <Arrhenius>
  6594. <A>6.400000E+65</A>
  6595. <b>-14.2</b>
  6596. <E units="cal/mol">125000.000000</E>
  6597. <P units="atm">10.0</P>
  6598. </Arrhenius>
  6599. <Arrhenius>
  6600. <A>8.050000E+56</A>
  6601. <b>-11.5</b>
  6602. <E units="cal/mol">122000.000000</E>
  6603. <P units="atm">100.0</P>
  6604. </Arrhenius>
  6605. </rateCoeff>
  6606. <reactants>C3H6:1.0</reactants>
  6607. <products>C3H5-A:1.0 H:1</products>
  6608. </reaction>
  6609. <!-- reaction 0278 -->
  6610. <reaction id="0278" reversible="yes" duplicate="yes" type="plog">
  6611. <equation>C3H6 [=] C3H5-A + H</equation>
  6612. <rateCoeff>
  6613. <Arrhenius>
  6614. <A>2.980000E+54</A>
  6615. <b>-12.3</b>
  6616. <E units="cal/mol">101200.000000</E>
  6617. <P units="atm">0.01</P>
  6618. </Arrhenius>
  6619. <Arrhenius>
  6620. <A>1.370000E+43</A>
  6621. <b>-8.87</b>
  6622. <E units="cal/mol">96365.000000</E>
  6623. <P units="atm">0.1</P>
  6624. </Arrhenius>
  6625. <Arrhenius>
  6626. <A>6.280000E+42</A>
  6627. <b>-8.51</b>
  6628. <E units="cal/mol">98004.000000</E>
  6629. <P units="atm">1.0</P>
  6630. </Arrhenius>
  6631. <Arrhenius>
  6632. <A>4.730000E+35</A>
  6633. <b>-6.26</b>
  6634. <E units="cal/mol">95644.000000</E>
  6635. <P units="atm">10.0</P>
  6636. </Arrhenius>
  6637. <Arrhenius>
  6638. <A>4.340000E+28</A>
  6639. <b>-4.06</b>
  6640. <E units="cal/mol">93114.000000</E>
  6641. <P units="atm">100.0</P>
  6642. </Arrhenius>
  6643. </rateCoeff>
  6644. <reactants>C3H6:1.0</reactants>
  6645. <products>C3H5-A:1.0 H:1</products>
  6646. </reaction>
  6647. <!-- reaction 0279 -->
  6648. <reaction id="0279" reversible="yes">
  6649. <equation>C3H6 + H [=] C3H5-A + H2</equation>
  6650. <rateCoeff>
  6651. <Arrhenius>
  6652. <A>3.644000E+02</A>
  6653. <b>2.455</b>
  6654. <E units="cal/mol">4361.200000</E>
  6655. </Arrhenius>
  6656. </rateCoeff>
  6657. <reactants>C3H6:1.0 H:1</reactants>
  6658. <products>C3H5-A:1.0 H2:1</products>
  6659. </reaction>
  6660. <!-- reaction 0280 -->
  6661. <reaction id="0280" reversible="yes">
  6662. <equation>C3H6 + O2 [=] C3H5-A + HO2</equation>
  6663. <rateCoeff>
  6664. <Arrhenius>
  6665. <A>5.960000E+16</A>
  6666. <b>-1.67</b>
  6667. <E units="cal/mol">46192.100000</E>
  6668. </Arrhenius>
  6669. </rateCoeff>
  6670. <reactants>C3H6:1.0 O2:1</reactants>
  6671. <products>C3H5-A:1.0 HO2:1</products>
  6672. </reaction>
  6673. <!-- reaction 0281 -->
  6674. <reaction id="0281" reversible="yes">
  6675. <equation>C3H6 + O [=] C3H5-A + OH</equation>
  6676. <rateCoeff>
  6677. <Arrhenius>
  6678. <A>1.050000E+08</A>
  6679. <b>0.7</b>
  6680. <E units="cal/mol">5884.000000</E>
  6681. </Arrhenius>
  6682. </rateCoeff>
  6683. <reactants>C3H6:1.0 O:1</reactants>
  6684. <products>C3H5-A:1.0 OH:1</products>
  6685. </reaction>
  6686. <!-- reaction 0282 -->
  6687. <reaction id="0282" reversible="yes">
  6688. <equation>C3H6 + OH [=] C3H5-A + H2O</equation>
  6689. <rateCoeff>
  6690. <Arrhenius>
  6691. <A>7.430000E+02</A>
  6692. <b>2.072</b>
  6693. <E units="cal/mol">1050.800000</E>
  6694. </Arrhenius>
  6695. </rateCoeff>
  6696. <reactants>C3H6:1.0 OH:1</reactants>
  6697. <products>C3H5-A:1.0 H2O:1</products>
  6698. </reaction>
  6699. <!-- reaction 0283 -->
  6700. <reaction id="0283" reversible="yes">
  6701. <equation>C3H6 + HO2 [=] C3H5-A + H2O2</equation>
  6702. <rateCoeff>
  6703. <Arrhenius>
  6704. <A>3.070000E-05</A>
  6705. <b>4.403</b>
  6706. <E units="cal/mol">13547.200000</E>
  6707. </Arrhenius>
  6708. </rateCoeff>
  6709. <reactants>C3H6:1.0 HO2:1</reactants>
  6710. <products>C3H5-A:1.0 H2O2:1</products>
  6711. </reaction>
  6712. <!-- reaction 0284 -->
  6713. <reaction id="0284" reversible="yes">
  6714. <equation>C3H6 + CH3 [=] C3H5-A + CH4</equation>
  6715. <rateCoeff>
  6716. <Arrhenius>
  6717. <A>2.210000E-03</A>
  6718. <b>3.5</b>
  6719. <E units="cal/mol">5675.000000</E>
  6720. </Arrhenius>
  6721. </rateCoeff>
  6722. <reactants>C3H6:1.0 CH3:1</reactants>
  6723. <products>C3H5-A:1.0 CH4:1</products>
  6724. </reaction>
  6725. <!-- reaction 0285 -->
  6726. <reaction id="0285" reversible="yes">
  6727. <equation>C3H6 + CH3O [=] C3H5-A + CH3OH</equation>
  6728. <rateCoeff>
  6729. <Arrhenius>
  6730. <A>8.400000E+07</A>
  6731. <b>0.0</b>
  6732. <E units="cal/mol">2600.000000</E>
  6733. </Arrhenius>
  6734. </rateCoeff>
  6735. <reactants>C3H6:1.0 CH3O:1</reactants>
  6736. <products>C3H5-A:1.0 CH3OH:1</products>
  6737. </reaction>
  6738. <!-- reaction 0286 -->
  6739. <reaction id="0286" reversible="yes" duplicate="yes" type="plog">
  6740. <equation>C3H6 + H [=] C2H4 + CH3</equation>
  6741. <rateCoeff>
  6742. <Arrhenius>
  6743. <A>1.540000E+06</A>
  6744. <b>1.35</b>
  6745. <E units="cal/mol">2542.000000</E>
  6746. <P units="atm">0.0013</P>
  6747. </Arrhenius>
  6748. <Arrhenius>
  6749. <A>7.880000E+07</A>
  6750. <b>0.87</b>
  6751. <E units="cal/mol">3599.600000</E>
  6752. <P units="atm">0.04</P>
  6753. </Arrhenius>
  6754. <Arrhenius>
  6755. <A>2.670000E+09</A>
  6756. <b>0.47</b>
  6757. <E units="cal/mol">5431.100000</E>
  6758. <P units="atm">1.0</P>
  6759. </Arrhenius>
  6760. <Arrhenius>
  6761. <A>9.250000E+19</A>
  6762. <b>-2.6</b>
  6763. <E units="cal/mol">12898.000000</E>
  6764. <P units="atm">10.0</P>
  6765. </Arrhenius>
  6766. <Arrhenius>
  6767. <A>1.320000E+20</A>
  6768. <b>-2.42</b>
  6769. <E units="cal/mol">16500.000000</E>
  6770. <P units="atm">100.0</P>
  6771. </Arrhenius>
  6772. </rateCoeff>
  6773. <reactants>C3H6:1.0 H:1</reactants>
  6774. <products>C2H4:1.0 CH3:1</products>
  6775. </reaction>
  6776. <!-- reaction 0287 -->
  6777. <reaction id="0287" reversible="yes" duplicate="yes" type="plog">
  6778. <equation>C3H6 + H [=] C2H4 + CH3</equation>
  6779. <rateCoeff>
  6780. <Arrhenius>
  6781. <A>1.000000E-13</A>
  6782. <b>0.0</b>
  6783. <E units="cal/mol">0.000000</E>
  6784. <P units="atm">0.0013</P>
  6785. </Arrhenius>
  6786. <Arrhenius>
  6787. <A>1.000000E-13</A>
  6788. <b>0.0</b>
  6789. <E units="cal/mol">0.000000</E>
  6790. <P units="atm">0.04</P>
  6791. </Arrhenius>
  6792. <Arrhenius>
  6793. <A>1.000000E-13</A>
  6794. <b>0.0</b>
  6795. <E units="cal/mol">0.000000</E>
  6796. <P units="atm">1.0</P>
  6797. </Arrhenius>
  6798. <Arrhenius>
  6799. <A>1.240000E+02</A>
  6800. <b>2.52</b>
  6801. <E units="cal/mol">3679.100000</E>
  6802. <P units="atm">10.0</P>
  6803. </Arrhenius>
  6804. <Arrhenius>
  6805. <A>2.510000E+00</A>
  6806. <b>2.91</b>
  6807. <E units="cal/mol">3980.900000</E>
  6808. <P units="atm">100.0</P>
  6809. </Arrhenius>
  6810. </rateCoeff>
  6811. <reactants>C3H6:1.0 H:1</reactants>
  6812. <products>C2H4:1.0 CH3:1</products>
  6813. </reaction>
  6814. <!-- reaction 0288 -->
  6815. <reaction id="0288" reversible="yes" duplicate="yes" type="plog">
  6816. <equation>C3H6 + H [=] IC3H7</equation>
  6817. <rateCoeff>
  6818. <Arrhenius>
  6819. <A>1.350000E+41</A>
  6820. <b>-10.68</b>
  6821. <E units="cal/mol">8196.400000</E>
  6822. <P units="atm">0.0013</P>
  6823. </Arrhenius>
  6824. <Arrhenius>
  6825. <A>2.110000E+54</A>
  6826. <b>-14.23</b>
  6827. <E units="cal/mol">15147.000000</E>
  6828. <P units="atm">0.04</P>
  6829. </Arrhenius>
  6830. <Arrhenius>
  6831. <A>3.260000E+58</A>
  6832. <b>-14.94</b>
  6833. <E units="cal/mol">20161.000000</E>
  6834. <P units="atm">1.0</P>
  6835. </Arrhenius>
  6836. <Arrhenius>
  6837. <A>5.300000E+53</A>
  6838. <b>-13.12</b>
  6839. <E units="cal/mol">20667.000000</E>
  6840. <P units="atm">10.0</P>
  6841. </Arrhenius>
  6842. <Arrhenius>
  6843. <A>1.110000E+47</A>
  6844. <b>-10.8</b>
  6845. <E units="cal/mol">20202.000000</E>
  6846. <P units="atm">100.0</P>
  6847. </Arrhenius>
  6848. </rateCoeff>
  6849. <reactants>C3H6:1.0 H:1</reactants>
  6850. <products>IC3H7:1.0</products>
  6851. </reaction>
  6852. <!-- reaction 0289 -->
  6853. <reaction id="0289" reversible="yes" duplicate="yes" type="plog">
  6854. <equation>C3H6 + H [=] IC3H7</equation>
  6855. <rateCoeff>
  6856. <Arrhenius>
  6857. <A>2.170000E+127</A>
  6858. <b>-32.58</b>
  6859. <E units="cal/mol">136140.000000</E>
  6860. <P units="atm">0.0013</P>
  6861. </Arrhenius>
  6862. <Arrhenius>
  6863. <A>2.250000E+26</A>
  6864. <b>-5.84</b>
  6865. <E units="cal/mol">4241.900000</E>
  6866. <P units="atm">0.04</P>
  6867. </Arrhenius>
  6868. <Arrhenius>
  6869. <A>1.060000E+27</A>
  6870. <b>-5.63</b>
  6871. <E units="cal/mol">5613.400000</E>
  6872. <P units="atm">1.0</P>
  6873. </Arrhenius>
  6874. <Arrhenius>
  6875. <A>6.110000E+23</A>
  6876. <b>-4.44</b>
  6877. <E units="cal/mol">5182.300000</E>
  6878. <P units="atm">10.0</P>
  6879. </Arrhenius>
  6880. <Arrhenius>
  6881. <A>2.730000E+20</A>
  6882. <b>-3.26</b>
  6883. <E units="cal/mol">4597.000000</E>
  6884. <P units="atm">100.0</P>
  6885. </Arrhenius>
  6886. </rateCoeff>
  6887. <reactants>C3H6:1.0 H:1</reactants>
  6888. <products>IC3H7:1.0</products>
  6889. </reaction>
  6890. <!-- reaction 0290 -->
  6891. <reaction id="0290" reversible="yes" type="plog">
  6892. <equation>C3H6 + HO2 [=] IC3H7 + O2</equation>
  6893. <rateCoeff>
  6894. <Arrhenius>
  6895. <A>1.020000E+04</A>
  6896. <b>1.16</b>
  6897. <E units="cal/mol">10273.000000</E>
  6898. <P units="atm">0.013</P>
  6899. </Arrhenius>
  6900. <Arrhenius>
  6901. <A>1.310000E+17</A>
  6902. <b>-2.58</b>
  6903. <E units="cal/mol">19078.000000</E>
  6904. <P units="atm">0.9869</P>
  6905. </Arrhenius>
  6906. <Arrhenius>
  6907. <A>4.140000E+25</A>
  6908. <b>-4.92</b>
  6909. <E units="cal/mol">26212.000000</E>
  6910. <P units="atm">9.87</P>
  6911. </Arrhenius>
  6912. <Arrhenius>
  6913. <A>8.870000E+19</A>
  6914. <b>-3.09</b>
  6915. <E units="cal/mol">26586.000000</E>
  6916. <P units="atm">98.69</P>
  6917. </Arrhenius>
  6918. </rateCoeff>
  6919. <reactants>C3H6:1.0 HO2:1</reactants>
  6920. <products>IC3H7:1.0 O2:1</products>
  6921. </reaction>
  6922. <!-- reaction 0291 -->
  6923. <reaction id="0291" reversible="yes">
  6924. <equation>C3H5-A + C2H5 [=] C2H4 + C3H6</equation>
  6925. <rateCoeff>
  6926. <Arrhenius>
  6927. <A>4.000000E+08</A>
  6928. <b>0.0</b>
  6929. <E units="cal/mol">0.000000</E>
  6930. </Arrhenius>
  6931. </rateCoeff>
  6932. <reactants>C3H5-A:1.0 C2H5:1</reactants>
  6933. <products>C2H4:1.0 C3H6:1</products>
  6934. </reaction>
  6935. <!-- reaction 0292 -->
  6936. <reaction id="0292" reversible="yes">
  6937. <equation>C3H5-A + HCO [=] C3H6 + CO</equation>
  6938. <rateCoeff>
  6939. <Arrhenius>
  6940. <A>6.000000E+10</A>
  6941. <b>0.0</b>
  6942. <E units="cal/mol">0.000000</E>
  6943. </Arrhenius>
  6944. </rateCoeff>
  6945. <reactants>C3H5-A:1.0 HCO:1</reactants>
  6946. <products>C3H6:1.0 CO:1</products>
  6947. </reaction>
  6948. <!-- reaction 0293 -->
  6949. <reaction id="0293" reversible="yes" type="plog">
  6950. <equation>C3H5-A + O2 [=] CH3CO + CH2O</equation>
  6951. <rateCoeff>
  6952. <Arrhenius>
  6953. <A>1.190000E+12</A>
  6954. <b>-1.01</b>
  6955. <E units="cal/mol">20128.000000</E>
  6956. <P units="atm">1.0</P>
  6957. </Arrhenius>
  6958. <Arrhenius>
  6959. <A>7.140000E+12</A>
  6960. <b>-1.21</b>
  6961. <E units="cal/mol">21046.000000</E>
  6962. <P units="atm">10.0</P>
  6963. </Arrhenius>
  6964. </rateCoeff>
  6965. <reactants>C3H5-A:1.0 O2:1</reactants>
  6966. <products>CH3CO:1.0 CH2O:1</products>
  6967. </reaction>
  6968. <!-- reaction 0294 -->
  6969. <reaction id="0294" reversible="yes" type="plog">
  6970. <equation>C2H3 + CH2O [=] C2H4 + HCO</equation>
  6971. <rateCoeff>
  6972. <Arrhenius>
  6973. <A>1.110000E+04</A>
  6974. <b>1.09</b>
  6975. <E units="cal/mol">1807.200000</E>
  6976. <P units="atm">0.001</P>
  6977. </Arrhenius>
  6978. <Arrhenius>
  6979. <A>2.470000E+04</A>
  6980. <b>0.993</b>
  6981. <E units="cal/mol">1994.900000</E>
  6982. <P units="atm">0.01</P>
  6983. </Arrhenius>
  6984. <Arrhenius>
  6985. <A>2.470000E+05</A>
  6986. <b>0.704</b>
  6987. <E units="cal/mol">2596.200000</E>
  6988. <P units="atm">0.1</P>
  6989. </Arrhenius>
  6990. <Arrhenius>
  6991. <A>1.420000E+07</A>
  6992. <b>0.209</b>
  6993. <E units="cal/mol">3934.200000</E>
  6994. <P units="atm">1.0</P>
  6995. </Arrhenius>
  6996. <Arrhenius>
  6997. <A>3.450000E+10</A>
  6998. <b>-0.726</b>
  6999. <E units="cal/mol">6944.300000</E>
  7000. <P units="atm">10.0</P>
  7001. </Arrhenius>
  7002. <Arrhenius>
  7003. <A>3.310000E+11</A>
  7004. <b>-0.866</b>
  7005. <E units="cal/mol">10965.700000</E>
  7006. <P units="atm">100.0</P>
  7007. </Arrhenius>
  7008. <Arrhenius>
  7009. <A>1.650000E-02</A>
  7010. <b>3.17</b>
  7011. <E units="cal/mol">9399.800000</E>
  7012. <P units="atm">1000.0</P>
  7013. </Arrhenius>
  7014. </rateCoeff>
  7015. <reactants>C2H3:1.0 CH2O:1</reactants>
  7016. <products>C2H4:1.0 HCO:1</products>
  7017. </reaction>
  7018. <!-- reaction 0295 -->
  7019. <reaction id="0295" reversible="yes" type="plog">
  7020. <equation>C2H2 + CH3 [=] C3H5-A</equation>
  7021. <rateCoeff>
  7022. <Arrhenius>
  7023. <A>8.200000E+50</A>
  7024. <b>-13.32</b>
  7025. <E units="cal/mol">33200.000000</E>
  7026. <P units="atm">0.1</P>
  7027. </Arrhenius>
  7028. <Arrhenius>
  7029. <A>2.680000E+50</A>
  7030. <b>-12.82</b>
  7031. <E units="cal/mol">35730.000000</E>
  7032. <P units="atm">1.0</P>
  7033. </Arrhenius>
  7034. <Arrhenius>
  7035. <A>3.640000E+49</A>
  7036. <b>-12.46</b>
  7037. <E units="cal/mol">36127.000000</E>
  7038. <P units="atm">2.0</P>
  7039. </Arrhenius>
  7040. <Arrhenius>
  7041. <A>1.040000E+48</A>
  7042. <b>-11.89</b>
  7043. <E units="cal/mol">36476.000000</E>
  7044. <P units="atm">5.0</P>
  7045. </Arrhenius>
  7046. <Arrhenius>
  7047. <A>4.400000E+46</A>
  7048. <b>-11.4</b>
  7049. <E units="cal/mol">36700.000000</E>
  7050. <P units="atm">10.0</P>
  7051. </Arrhenius>
  7052. <Arrhenius>
  7053. <A>3.800000E+41</A>
  7054. <b>-9.63</b>
  7055. <E units="cal/mol">37600.000000</E>
  7056. <P units="atm">100.0</P>
  7057. </Arrhenius>
  7058. </rateCoeff>
  7059. <reactants>C2H2:1.0 CH3:1</reactants>
  7060. <products>C3H5-A:1.0</products>
  7061. </reaction>
  7062. <!-- reaction 0296 -->
  7063. <reaction id="0296" reversible="yes" type="falloff">
  7064. <equation>C3H5-A + CH3 (+ M) [=] C4H8-1 (+ M)</equation>
  7065. <rateCoeff>
  7066. <Arrhenius>
  7067. <A>1.000000E+11</A>
  7068. <b>-0.32</b>
  7069. <E units="cal/mol">-262.300000</E>
  7070. </Arrhenius>
  7071. <Arrhenius name="k0">
  7072. <A>3.910000E+54</A>
  7073. <b>-12.81</b>
  7074. <E units="cal/mol">6250.000000</E>
  7075. </Arrhenius>
  7076. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  7077. <falloff type="Troe">0.104 1606 60000 6118.4 </falloff>
  7078. </rateCoeff>
  7079. <reactants>C3H5-A:1.0 CH3:1</reactants>
  7080. <products>C4H8-1:1.0</products>
  7081. </reaction>
  7082. <!-- reaction 0297 -->
  7083. <reaction id="0297" reversible="yes" type="falloff">
  7084. <equation>C2H5 + C2H3 (+ M) [=] C4H8-1 (+ M)</equation>
  7085. <rateCoeff>
  7086. <Arrhenius>
  7087. <A>1.500000E+10</A>
  7088. <b>0.0</b>
  7089. <E units="cal/mol">0.000000</E>
  7090. </Arrhenius>
  7091. <Arrhenius name="k0">
  7092. <A>1.550000E+50</A>
  7093. <b>-11.79</b>
  7094. <E units="cal/mol">8984.500000</E>
  7095. </Arrhenius>
  7096. <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
  7097. <falloff type="Troe">0.198 2277.9 60000 5723.2 </falloff>
  7098. </rateCoeff>
  7099. <reactants>C2H5:1.0 C2H3:1</reactants>
  7100. <products>C4H8-1:1.0</products>
  7101. </reaction>
  7102. <!-- reaction 0298 -->
  7103. <reaction id="0298" reversible="yes" duplicate="yes" type="plog">
  7104. <equation>C4H8-1 + H [=] C2H4 + C2H5</equation>
  7105. <rateCoeff>
  7106. <Arrhenius>
  7107. <A>2.550000E+03</A>
  7108. <b>1.93</b>
  7109. <E units="cal/mol">5564.000000</E>
  7110. <P units="atm">0.001</P>
  7111. </Arrhenius>
  7112. <Arrhenius>
  7113. <A>5.560000E+03</A>
  7114. <b>1.83</b>
  7115. <E units="cal/mol">5802.000000</E>
  7116. <P units="atm">0.01</P>
  7117. </Arrhenius>
  7118. <Arrhenius>
  7119. <A>1.210000E+06</A>
  7120. <b>1.18</b>
  7121. <E units="cal/mol">7472.000000</E>
  7122. <P units="atm">0.1</P>
  7123. </Arrhenius>
  7124. <Arrhenius>
  7125. <A>9.470000E+13</A>
  7126. <b>-1.03</b>
  7127. <E units="cal/mol">13413.000000</E>
  7128. <P units="atm">1.0</P>
  7129. </Arrhenius>
  7130. <Arrhenius>
  7131. <A>4.500000E+25</A>
  7132. <b>-4.24</b>
  7133. <E units="cal/mol">23618.000000</E>
  7134. <P units="atm">10.0</P>
  7135. </Arrhenius>
  7136. <Arrhenius>
  7137. <A>7.020000E+29</A>
  7138. <b>-5.22</b>
  7139. <E units="cal/mol">31754.000000</E>
  7140. <P units="atm">100.0</P>
  7141. </Arrhenius>
  7142. </rateCoeff>
  7143. <reactants>C4H8-1:1.0 H:1</reactants>
  7144. <products>C2H4:1.0 C2H5:1</products>
  7145. </reaction>
  7146. <!-- reaction 0299 -->
  7147. <reaction id="0299" reversible="yes" duplicate="yes" type="plog">
  7148. <equation>C4H8-1 + H [=] C2H4 + C2H5</equation>
  7149. <rateCoeff>
  7150. <Arrhenius>
  7151. <A>3.450000E+04</A>
  7152. <b>1.81</b>
  7153. <E units="cal/mol">2263.000000</E>
  7154. <P units="atm">0.001</P>
  7155. </Arrhenius>
  7156. <Arrhenius>
  7157. <A>8.060000E+04</A>
  7158. <b>1.71</b>
  7159. <E units="cal/mol">2522.000000</E>
  7160. <P units="atm">0.01</P>
  7161. </Arrhenius>
  7162. <Arrhenius>
  7163. <A>1.180000E+07</A>
  7164. <b>1.1</b>
  7165. <E units="cal/mol">4077.000000</E>
  7166. <P units="atm">0.1</P>
  7167. </Arrhenius>
  7168. <Arrhenius>
  7169. <A>6.020000E+12</A>
  7170. <b>-0.49</b>
  7171. <E units="cal/mol">8452.000000</E>
  7172. <P units="atm">1.0</P>
  7173. </Arrhenius>
  7174. <Arrhenius>
  7175. <A>7.580000E+18</A>
  7176. <b>-2.14</b>
  7177. <E units="cal/mol">14245.000000</E>
  7178. <P units="atm">10.0</P>
  7179. </Arrhenius>
  7180. <Arrhenius>
  7181. <A>2.290000E+18</A>
  7182. <b>-1.87</b>
  7183. <E units="cal/mol">17243.000000</E>
  7184. <P units="atm">100.0</P>
  7185. </Arrhenius>
  7186. </rateCoeff>
  7187. <reactants>C4H8-1:1.0 H:1</reactants>
  7188. <products>C2H4:1.0 C2H5:1</products>
  7189. </reaction>
  7190. <!-- reaction 0300 -->
  7191. <reaction id="0300" reversible="yes" duplicate="yes" type="plog">
  7192. <equation>C4H8-1 + H [=] C3H6 + CH3</equation>
  7193. <rateCoeff>
  7194. <Arrhenius>
  7195. <A>7.830000E+06</A>
  7196. <b>1.17</b>
  7197. <E units="cal/mol">1442.000000</E>
  7198. <P units="atm">0.001</P>
  7199. </Arrhenius>
  7200. <Arrhenius>
  7201. <A>3.390000E+07</A>
  7202. <b>1.0</b>
  7203. <E units="cal/mol">1895.000000</E>
  7204. <P units="atm">0.01</P>
  7205. </Arrhenius>
  7206. <Arrhenius>
  7207. <A>3.700000E+10</A>
  7208. <b>0.14</b>
  7209. <E units="cal/mol">4127.000000</E>
  7210. <P units="atm">0.1</P>
  7211. </Arrhenius>
  7212. <Arrhenius>
  7213. <A>4.570000E+16</A>
  7214. <b>-1.54</b>
  7215. <E units="cal/mol">9061.000000</E>
  7216. <P units="atm">1.0</P>
  7217. </Arrhenius>
  7218. <Arrhenius>
  7219. <A>8.570000E+20</A>
  7220. <b>-2.66</b>
  7221. <E units="cal/mol">14140.000000</E>
  7222. <P units="atm">10.0</P>
  7223. </Arrhenius>
  7224. <Arrhenius>
  7225. <A>1.320000E+17</A>
  7226. <b>-1.46</b>
  7227. <E units="cal/mol">15383.000000</E>
  7228. <P units="atm">100.0</P>
  7229. </Arrhenius>
  7230. </rateCoeff>
  7231. <reactants>C4H8-1:1.0 H:1</reactants>
  7232. <products>C3H6:1.0 CH3:1</products>
  7233. </reaction>
  7234. <!-- reaction 0301 -->
  7235. <reaction id="0301" reversible="yes" duplicate="yes" type="plog">
  7236. <equation>C4H8-1 + H [=] C3H6 + CH3</equation>
  7237. <rateCoeff>
  7238. <Arrhenius>
  7239. <A>1.800000E+03</A>
  7240. <b>1.76</b>
  7241. <E units="cal/mol">5900.000000</E>
  7242. <P units="atm">0.001</P>
  7243. </Arrhenius>
  7244. <Arrhenius>
  7245. <A>3.460000E+03</A>
  7246. <b>1.68</b>
  7247. <E units="cal/mol">6100.000000</E>
  7248. <P units="atm">0.01</P>
  7249. </Arrhenius>
  7250. <Arrhenius>
  7251. <A>4.020000E+05</A>
  7252. <b>1.1</b>
  7253. <E units="cal/mol">7574.000000</E>
  7254. <P units="atm">0.1</P>
  7255. </Arrhenius>
  7256. <Arrhenius>
  7257. <A>1.210000E+13</A>
  7258. <b>-0.99</b>
  7259. <E units="cal/mol">13175.000000</E>
  7260. <P units="atm">1.0</P>
  7261. </Arrhenius>
  7262. <Arrhenius>
  7263. <A>7.140000E+24</A>
  7264. <b>-4.23</b>
  7265. <E units="cal/mol">23319.000000</E>
  7266. <P units="atm">10.0</P>
  7267. </Arrhenius>
  7268. <Arrhenius>
  7269. <A>1.000000E+30</A>
  7270. <b>-5.49</b>
  7271. <E units="cal/mol">31922.000000</E>
  7272. <P units="atm">100.0</P>
  7273. </Arrhenius>
  7274. </rateCoeff>
  7275. <reactants>C4H8-1:1.0 H:1</reactants>
  7276. <products>C3H6:1.0 CH3:1</products>
  7277. </reaction>
  7278. <!-- reaction 0302 -->
  7279. <reaction id="0302" reversible="no">
  7280. <equation>C4H8-1 + O =] CH2CO + C2H5 + H</equation>
  7281. <rateCoeff>
  7282. <Arrhenius>
  7283. <A>3.050000E+03</A>
  7284. <b>1.88</b>
  7285. <E units="cal/mol">183.000000</E>
  7286. </Arrhenius>
  7287. </rateCoeff>
  7288. <reactants>C4H8-1:1.0 O:1</reactants>
  7289. <products>CH2CO:1.0 C2H5:1 H:1</products>
  7290. </reaction>
  7291. <!-- reaction 0303 -->
  7292. <reaction id="0303" reversible="yes">
  7293. <equation>C2H5 + O [=] CH3CHO + H</equation>
  7294. <rateCoeff>
  7295. <Arrhenius>
  7296. <A>1.100000E+11</A>
  7297. <b>0.0</b>
  7298. <E units="cal/mol">0.000000</E>
  7299. </Arrhenius>
  7300. </rateCoeff>
  7301. <reactants>C2H5:1.0 O:1</reactants>
  7302. <products>CH3CHO:1.0 H:1</products>
  7303. </reaction>
  7304. <!-- reaction 0304 -->
  7305. <reaction id="0304" reversible="yes" type="plog">
  7306. <equation>C2H5 + O2 [=] CH3CHO + OH</equation>
  7307. <rateCoeff>
  7308. <Arrhenius>
  7309. <A>4.908000E-09</A>
  7310. <b>4.76</b>
  7311. <E units="cal/mol">254.300000</E>
  7312. <P units="atm">0.04</P>
  7313. </Arrhenius>
  7314. <Arrhenius>
  7315. <A>6.803000E-05</A>
  7316. <b>3.57</b>
  7317. <E units="cal/mol">2643.000000</E>
  7318. <P units="atm">1.0</P>
  7319. </Arrhenius>
  7320. <Arrhenius>
  7321. <A>8.265000E-01</A>
  7322. <b>2.41</b>
  7323. <E units="cal/mol">5285.000000</E>
  7324. <P units="atm">10.0</P>
  7325. </Arrhenius>
  7326. </rateCoeff>
  7327. <reactants>C2H5:1.0 O2:1</reactants>
  7328. <products>CH3CHO:1.0 OH:1</products>
  7329. </reaction>
  7330. <!-- reaction 0305 -->
  7331. <reaction id="0305" reversible="yes" type="falloff">
  7332. <equation>CH3CHO (+ M) [=] CH3 + HCO (+ M)</equation>
  7333. <rateCoeff>
  7334. <Arrhenius>
  7335. <A>2.450000E+22</A>
  7336. <b>-1.74</b>
  7337. <E units="cal/mol">86355.000000</E>
  7338. </Arrhenius>
  7339. <Arrhenius name="k0">
  7340. <A>1.030000E+56</A>
  7341. <b>-11.3</b>
  7342. <E units="cal/mol">95912.500000</E>
  7343. </Arrhenius>
  7344. <falloff type="Troe">0.00249 718.1 6.089 3780 </falloff>
  7345. </rateCoeff>
  7346. <reactants>CH3CHO:1.0</reactants>
  7347. <products>CH3:1.0 HCO:1</products>
  7348. </reaction>
  7349. <!-- reaction 0306 -->
  7350. <reaction id="0306" reversible="yes" type="falloff">
  7351. <equation>CH3CHO (+ M) [=] CH4 + CO (+ M)</equation>
  7352. <rateCoeff>
  7353. <Arrhenius>
  7354. <A>2.720000E+21</A>
  7355. <b>-1.74</b>
  7356. <E units="cal/mol">86355.000000</E>
  7357. </Arrhenius>
  7358. <Arrhenius name="k0">
  7359. <A>1.144000E+55</A>
  7360. <b>-11.3</b>
  7361. <E units="cal/mol">95912.500000</E>
  7362. </Arrhenius>
  7363. <falloff type="Troe">0.00249 718.1 6.089 3780 </falloff>
  7364. </rateCoeff>
  7365. <reactants>CH3CHO:1.0</reactants>
  7366. <products>CH4:1.0 CO:1</products>
  7367. </reaction>
  7368. <!-- reaction 0307 -->
  7369. <reaction id="0307" reversible="yes">
  7370. <equation>CH3CHO + H [=] CH3CO + H2</equation>
  7371. <rateCoeff>
  7372. <Arrhenius>
  7373. <A>6.550000E+01</A>
  7374. <b>2.58</b>
  7375. <E units="cal/mol">1220.000000</E>
  7376. </Arrhenius>
  7377. </rateCoeff>
  7378. <reactants>CH3CHO:1.0 H:1</reactants>
  7379. <products>CH3CO:1.0 H2:1</products>
  7380. </reaction>
  7381. <!-- reaction 0308 -->
  7382. <reaction id="0308" reversible="yes">
  7383. <equation>CH3CHO + O [=] CH3CO + OH</equation>
  7384. <rateCoeff>
  7385. <Arrhenius>
  7386. <A>5.940000E+09</A>
  7387. <b>0.0</b>
  7388. <E units="cal/mol">1868.000000</E>
  7389. </Arrhenius>
  7390. </rateCoeff>
  7391. <reactants>CH3CHO:1.0 O:1</reactants>
  7392. <products>CH3CO:1.0 OH:1</products>
  7393. </reaction>
  7394. <!-- reaction 0309 -->
  7395. <reaction id="0309" reversible="yes">
  7396. <equation>CH3CHO + OH [=] CH3CO + H2O</equation>
  7397. <rateCoeff>
  7398. <Arrhenius>
  7399. <A>3.370000E+09</A>
  7400. <b>0.0</b>
  7401. <E units="cal/mol">-619.000000</E>
  7402. </Arrhenius>
  7403. </rateCoeff>
  7404. <reactants>CH3CHO:1.0 OH:1</reactants>
  7405. <products>CH3CO:1.0 H2O:1</products>
  7406. </reaction>
  7407. <!-- reaction 0310 -->
  7408. <reaction id="0310" reversible="yes">
  7409. <equation>CH3CHO + O2 [=] CH3CO + HO2</equation>
  7410. <rateCoeff>
  7411. <Arrhenius>
  7412. <A>3.010000E+10</A>
  7413. <b>0.0</b>
  7414. <E units="cal/mol">39150.000000</E>
  7415. </Arrhenius>
  7416. </rateCoeff>
  7417. <reactants>CH3CHO:1.0 O2:1</reactants>
  7418. <products>CH3CO:1.0 HO2:1</products>
  7419. </reaction>
  7420. <!-- reaction 0311 -->
  7421. <reaction id="0311" reversible="yes">
  7422. <equation>CH3CHO + CH3 [=] CH3CO + CH4</equation>
  7423. <rateCoeff>
  7424. <Arrhenius>
  7425. <A>7.080000E-07</A>
  7426. <b>4.58</b>
  7427. <E units="cal/mol">1966.000000</E>
  7428. </Arrhenius>
  7429. </rateCoeff>
  7430. <reactants>CH3CHO:1.0 CH3:1</reactants>
  7431. <products>CH3CO:1.0 CH4:1</products>
  7432. </reaction>
  7433. <!-- reaction 0312 -->
  7434. <reaction id="0312" reversible="yes">
  7435. <equation>CH3CHO + HO2 [=] CH3CO + H2O2</equation>
  7436. <rateCoeff>
  7437. <Arrhenius>
  7438. <A>3.010000E+09</A>
  7439. <b>0.0</b>
  7440. <E units="cal/mol">11920.000000</E>
  7441. </Arrhenius>
  7442. </rateCoeff>
  7443. <reactants>CH3CHO:1.0 HO2:1</reactants>
  7444. <products>CH3CO:1.0 H2O2:1</products>
  7445. </reaction>
  7446. <!-- reaction 0313 -->
  7447. <reaction id="0313" reversible="yes" type="plog">
  7448. <equation>C2H4 + OH [=] CH3CHO + H</equation>
  7449. <rateCoeff>
  7450. <Arrhenius>
  7451. <A>2.370000E-10</A>
  7452. <b>5.3</b>
  7453. <E units="cal/mol">-2050.600000</E>
  7454. <P units="atm">0.01</P>
  7455. </Arrhenius>
  7456. <Arrhenius>
  7457. <A>8.730000E-08</A>
  7458. <b>4.57</b>
  7459. <E units="cal/mol">-618.000000</E>
  7460. <P units="atm">0.025</P>
  7461. </Arrhenius>
  7462. <Arrhenius>
  7463. <A>4.030000E-04</A>
  7464. <b>3.54</b>
  7465. <E units="cal/mol">1881.700000</E>
  7466. <P units="atm">0.1</P>
  7467. </Arrhenius>
  7468. <Arrhenius>
  7469. <A>2.380000E-05</A>
  7470. <b>3.91</b>
  7471. <E units="cal/mol">1722.700000</E>
  7472. <P units="atm">1.0</P>
  7473. </Arrhenius>
  7474. <Arrhenius>
  7475. <A>8.250000E+05</A>
  7476. <b>1.01</b>
  7477. <E units="cal/mol">10507.300000</E>
  7478. <P units="atm">10.0</P>
  7479. </Arrhenius>
  7480. <Arrhenius>
  7481. <A>6.800000E+06</A>
  7482. <b>0.81</b>
  7483. <E units="cal/mol">13867.300000</E>
  7484. <P units="atm">100.0</P>
  7485. </Arrhenius>
  7486. </rateCoeff>
  7487. <reactants>C2H4:1.0 OH:1</reactants>
  7488. <products>CH3CHO:1.0 H:1</products>
  7489. </reaction>
  7490. <!-- reaction 0314 -->
  7491. <reaction id="0314" reversible="yes" type="plog">
  7492. <equation>C2H5OH [=] C2H4 + H2O</equation>
  7493. <rateCoeff>
  7494. <Arrhenius>
  7495. <A>3.410000E+59</A>
  7496. <b>-14.2</b>
  7497. <E units="cal/mol">83672.600000</E>
  7498. <P units="atm">0.001</P>
  7499. </Arrhenius>
  7500. <Arrhenius>
  7501. <A>2.620000E+57</A>
  7502. <b>-13.3</b>
  7503. <E units="cal/mol">85262.200000</E>
  7504. <P units="atm">0.01</P>
  7505. </Arrhenius>
  7506. <Arrhenius>
  7507. <A>1.650000E+52</A>
  7508. <b>-11.5</b>
  7509. <E units="cal/mol">84745.600000</E>
  7510. <P units="atm">0.1</P>
  7511. </Arrhenius>
  7512. <Arrhenius>
  7513. <A>5.230000E+43</A>
  7514. <b>-8.9</b>
  7515. <E units="cal/mol">81506.700000</E>
  7516. <P units="atm">1.0</P>
  7517. </Arrhenius>
  7518. <Arrhenius>
  7519. <A>4.590000E+32</A>
  7520. <b>-5.6</b>
  7521. <E units="cal/mol">76062.400000</E>
  7522. <P units="atm">10.0</P>
  7523. </Arrhenius>
  7524. <Arrhenius>
  7525. <A>3.840000E+20</A>
  7526. <b>-2.06</b>
  7527. <E units="cal/mol">69465.500000</E>
  7528. <P units="atm">100.0</P>
  7529. </Arrhenius>
  7530. </rateCoeff>
  7531. <reactants>C2H5OH:1.0</reactants>
  7532. <products>C2H4:1.0 H2O:1</products>
  7533. </reaction>
  7534. <!-- reaction 0315 -->
  7535. <reaction id="0315" reversible="yes" type="plog">
  7536. <equation>C2H5OH [=] C2H5 + OH</equation>
  7537. <rateCoeff>
  7538. <Arrhenius>
  7539. <A>8.100000E+46</A>
  7540. <b>-11.3</b>
  7541. <E units="cal/mol">111053.400000</E>
  7542. <P units="atm">0.001</P>
  7543. </Arrhenius>
  7544. <Arrhenius>
  7545. <A>1.860000E+56</A>
  7546. <b>-13.5</b>
  7547. <E units="cal/mol">107238.400000</E>
  7548. <P units="atm">0.01</P>
  7549. </Arrhenius>
  7550. <Arrhenius>
  7551. <A>4.650000E+63</A>
  7552. <b>-15.0</b>
  7553. <E units="cal/mol">109622.800000</E>
  7554. <P units="atm">0.1</P>
  7555. </Arrhenius>
  7556. <Arrhenius>
  7557. <A>4.460000E+65</A>
  7558. <b>-14.9</b>
  7559. <E units="cal/mol">112345.000000</E>
  7560. <P units="atm">1.0</P>
  7561. </Arrhenius>
  7562. <Arrhenius>
  7563. <A>2.790000E+61</A>
  7564. <b>-13.4</b>
  7565. <E units="cal/mol">113080.200000</E>
  7566. <P units="atm">10.0</P>
  7567. </Arrhenius>
  7568. <Arrhenius>
  7569. <A>6.170000E+51</A>
  7570. <b>-10.3</b>
  7571. <E units="cal/mol">109940.700000</E>
  7572. <P units="atm">100.0</P>
  7573. </Arrhenius>
  7574. </rateCoeff>
  7575. <reactants>C2H5OH:1.0</reactants>
  7576. <products>C2H5:1.0 OH:1</products>
  7577. </reaction>
  7578. <!-- reaction 0316 -->
  7579. <reaction id="0316" reversible="yes">
  7580. <equation>C2H5OH + O2 [=] SC2H4OH + HO2</equation>
  7581. <rateCoeff>
  7582. <Arrhenius>
  7583. <A>1.500000E+10</A>
  7584. <b>0.0</b>
  7585. <E units="cal/mol">50150.000000</E>
  7586. </Arrhenius>
  7587. </rateCoeff>
  7588. <reactants>C2H5OH:1.0 O2:1</reactants>
  7589. <products>SC2H4OH:1.0 HO2:1</products>
  7590. </reaction>
  7591. <!-- reaction 0317 -->
  7592. <reaction id="0317" reversible="yes">
  7593. <equation>C2H5OH + H [=] SC2H4OH + H2</equation>
  7594. <rateCoeff>
  7595. <Arrhenius>
  7596. <A>8.790000E+00</A>
  7597. <b>2.68</b>
  7598. <E units="cal/mol">2910.000000</E>
  7599. </Arrhenius>
  7600. </rateCoeff>
  7601. <reactants>C2H5OH:1.0 H:1</reactants>
  7602. <products>SC2H4OH:1.0 H2:1</products>
  7603. </reaction>
  7604. <!-- reaction 0318 -->
  7605. <reaction id="0318" reversible="yes">
  7606. <equation>C2H5OH + OH [=] SC2H4OH + H2O</equation>
  7607. <rateCoeff>
  7608. <Arrhenius>
  7609. <A>7.520000E+01</A>
  7610. <b>2.49</b>
  7611. <E units="cal/mol">-1474.000000</E>
  7612. </Arrhenius>
  7613. </rateCoeff>
  7614. <reactants>C2H5OH:1.0 OH:1</reactants>
  7615. <products>SC2H4OH:1.0 H2O:1</products>
  7616. </reaction>
  7617. <!-- reaction 0319 -->
  7618. <reaction id="0319" reversible="yes">
  7619. <equation>C2H5OH + HO2 [=] SC2H4OH + H2O2</equation>
  7620. <rateCoeff>
  7621. <Arrhenius>
  7622. <A>7.000000E-08</A>
  7623. <b>5.26</b>
  7624. <E units="cal/mol">7475.100000</E>
  7625. </Arrhenius>
  7626. </rateCoeff>
  7627. <reactants>C2H5OH:1.0 HO2:1</reactants>
  7628. <products>SC2H4OH:1.0 H2O2:1</products>
  7629. </reaction>
  7630. <!-- reaction 0320 -->
  7631. <reaction id="0320" reversible="yes">
  7632. <equation>C2H5OH + O [=] SC2H4OH + OH</equation>
  7633. <rateCoeff>
  7634. <Arrhenius>
  7635. <A>1.450000E+02</A>
  7636. <b>2.47</b>
  7637. <E units="cal/mol">876.000000</E>
  7638. </Arrhenius>
  7639. </rateCoeff>
  7640. <reactants>C2H5OH:1.0 O:1</reactants>
  7641. <products>SC2H4OH:1.0 OH:1</products>
  7642. </reaction>
  7643. <!-- reaction 0321 -->
  7644. <reaction id="0321" reversible="yes">
  7645. <equation>C2H5OH + CH3 [=] SC2H4OH + CH4</equation>
  7646. <rateCoeff>
  7647. <Arrhenius>
  7648. <A>1.993000E-02</A>
  7649. <b>3.37</b>
  7650. <E units="cal/mol">7634.000000</E>
  7651. </Arrhenius>
  7652. </rateCoeff>
  7653. <reactants>C2H5OH:1.0 CH3:1</reactants>
  7654. <products>SC2H4OH:1.0 CH4:1</products>
  7655. </reaction>
  7656. <!-- reaction 0322 -->
  7657. <reaction id="0322" reversible="yes" type="plog">
  7658. <equation>SC2H4OH [=] CH3CHO + H</equation>
  7659. <rateCoeff>
  7660. <Arrhenius>
  7661. <A>5.690000E+52</A>
  7662. <b>-13.38</b>
  7663. <E units="cal/mol">45049.000000</E>
  7664. <P units="atm">0.001</P>
  7665. </Arrhenius>
  7666. <Arrhenius>
  7667. <A>3.290000E+56</A>
  7668. <b>-14.12</b>
  7669. <E units="cal/mol">48129.000000</E>
  7670. <P units="atm">0.01</P>
  7671. </Arrhenius>
  7672. <Arrhenius>
  7673. <A>8.580000E+57</A>
  7674. <b>-14.16</b>
  7675. <E units="cal/mol">50743.000000</E>
  7676. <P units="atm">0.1</P>
  7677. </Arrhenius>
  7678. <Arrhenius>
  7679. <A>5.360000E+55</A>
  7680. <b>-13.15</b>
  7681. <E units="cal/mol">51886.000000</E>
  7682. <P units="atm">1.0</P>
  7683. </Arrhenius>
  7684. <Arrhenius>
  7685. <A>1.660000E+48</A>
  7686. <b>-10.64</b>
  7687. <E units="cal/mol">50297.000000</E>
  7688. <P units="atm">10.0</P>
  7689. </Arrhenius>
  7690. <Arrhenius>
  7691. <A>8.260000E+44</A>
  7692. <b>-9.59</b>
  7693. <E units="cal/mol">49218.000000</E>
  7694. <P units="atm">20.0</P>
  7695. </Arrhenius>
  7696. <Arrhenius>
  7697. <A>1.010000E+40</A>
  7698. <b>-8.06</b>
  7699. <E units="cal/mol">47439.000000</E>
  7700. <P units="atm">50.0</P>
  7701. </Arrhenius>
  7702. <Arrhenius>
  7703. <A>1.100000E+36</A>
  7704. <b>-6.84</b>
  7705. <E units="cal/mol">45899.000000</E>
  7706. <P units="atm">100.0</P>
  7707. </Arrhenius>
  7708. </rateCoeff>
  7709. <reactants>SC2H4OH:1.0</reactants>
  7710. <products>CH3CHO:1.0 H:1</products>
  7711. </reaction>
  7712. <!-- reaction 0323 -->
  7713. <reaction id="0323" reversible="yes" type="plog">
  7714. <equation>SC2H4OH + O2 [=] CH3CHO + HO2</equation>
  7715. <rateCoeff>
  7716. <Arrhenius>
  7717. <A>5.260000E+14</A>
  7718. <b>-1.637</b>
  7719. <E units="cal/mol">838.000000</E>
  7720. <P units="atm">0.01</P>
  7721. </Arrhenius>
  7722. <Arrhenius>
  7723. <A>5.260000E+14</A>
  7724. <b>-1.637</b>
  7725. <E units="cal/mol">838.000000</E>
  7726. <P units="atm">0.1</P>
  7727. </Arrhenius>
  7728. <Arrhenius>
  7729. <A>5.280000E+14</A>
  7730. <b>-1.638</b>
  7731. <E units="cal/mol">839.000000</E>
  7732. <P units="atm">1.0</P>
  7733. </Arrhenius>
  7734. <Arrhenius>
  7735. <A>1.540000E+15</A>
  7736. <b>-1.771</b>
  7737. <E units="cal/mol">1120.000000</E>
  7738. <P units="atm">10.0</P>
  7739. </Arrhenius>
  7740. <Arrhenius>
  7741. <A>3.780000E+17</A>
  7742. <b>-2.429</b>
  7743. <E units="cal/mol">3090.000000</E>
  7744. <P units="atm">100.0</P>
  7745. </Arrhenius>
  7746. </rateCoeff>
  7747. <reactants>SC2H4OH:1.0 O2:1</reactants>
  7748. <products>CH3CHO:1.0 HO2:1</products>
  7749. </reaction>
  7750. </reactionData>
  7751. </ctml>