HE 0 10.20 2.57 0.00 0.00 0.0 A1 2 412.0 5.35 0.0 0.0 1.0 A1- 2 412.0 5.35 0.0 0.0 1.0 A1C2H 2 536.0 5.71 0.0 0.0 1.0 A1C2H2-R1 2 536.0 5.71 0.0 0.0 1.0 !N-A1C2H2 A1C2H2-R2 2 536.0 5.71 0.0 0.0 1.0 !I-A1C2H2 A1C2HAC 2 630.0 6.18 0.0 0.0 1.0 A1C2H-M 2 536.0 5.71 0.0 0.0 1.0 !A1C2H- A1C2H-O 2 536.0 5.71 0.0 0.0 1.0 !A1C2H* A1CH2 2 412.0 5.35 0.0 0.0 1.0 A1CH2OH 2 450.0 5.5 0.0 0.0 1.0 A1CH3 2 412.0 5.35 0.0 0.0 1.0 A1CH3-M 2 412.0 5.35 0.0 0.0 1.0 !taken from A1CH3 BASE A1CHO 2 450.0 5.5 0.0 0.0 1.0 A1CO 2 450.0 5.5 0.0 0.0 1.0 A1R5 2 630.000 6.180 0.0 0.0 1.0 A1R5- 2 630.000 6.180 0.0 0.0 1.0 A2 2 630.0 6.18 0.0 0.0 1.0 A2R5 2 693.0 6.47 0.0 0.0 1.0 A2R5- 2 693.0 6.47 0.0 0.0 1.0 A2R5C2H 2 835.0 7.24 0.0 0.0 1.0 A2R5C2H* 2 835.0 7.24 0.0 0.0 1.0 A2-X 2 630.0 6.18 0.0 0.0 1.0 A3R5 2 835.0 7.24 0.0 0.0 1.0 A3R5- 2 835.0 7.24 0.0 0.0 1.0 ANC2HAC 2 835.0 7.24 0.0 0.0 1.0 AR 0 136.0 3.33 0.0 0.0 0.0 C 0 71.4 3.3 0.0 0.0 0.0 C-2-C4H8 2 357.0 5.18 0.0 0.0 1.0 C2H 1 209.0 4.1 0.0 0.0 2.5 C2H2 1 209.0 4.1 0.0 0.0 2.5 C2H3 2 209.0 4.1 0.0 0.0 1.0 C2H3CHO 2 357.0 5.176 0.0 0.0 1.0 C2H3CO 2 443.0 4.12 0.0 0.0 1.0 C2H3COCH3 2 454.0 5.41 3.3 0.0 1.0 C2H4 2 281.0 3.97 0.0 0.0 1.5 C2H4COC2H3-1 2 477.0 5.71 2.7 0.0 1.0 C2H4COC2H5-1 2 489.0 5.35 0.0 0.0 0.0 C2H4O1-2 2 436.0 3.97 0.0 0.0 2.0 C2H4O2H 2 471.0 4.41 0.0 0.0 1.5 C2H5 2 252.0 4.3 0.0 0.0 1.5 C2H5CHCO 2 437.0 5.02 0.0 0.0 0.0 C2H5CHO 2 435.0 4.66 2.7 0.0 1.0 C2H5CO 2 425.0 4.82 0.0 0.0 1.0 C2H5COC2H3 2 477.0 5.71 2.7 0.0 1.0 C2H5COCH2 2 454.0 5.41 3.3 0.0 1.0 C2H5O 2 225.0 4.16 0.0 0.0 1.0 C2H5O2 2 252.0 4.3 0.0 0.0 1.5 C2H5O2H 2 471.0 4.41 0.0 0.0 1.5 C2H5OH 2 225.0 4.16 0.0 0.0 1.0 C2H6 2 252.0 4.3 0.0 0.0 1.5 C2O 1 232.0 3.83 0.0 0.0 1.0 C3H2 2 209.0 4.1 0.0 0.0 1.0 C3H3 2 252.0 4.76 0.0 0.0 1.0 C3H4 1 252.0 4.76 0.0 0.0 1.0 C3H4O 2 411.0 4.82 0.0 0.0 1.0 C3H4P 1 252.0 4.76 0.0 0.0 1.0 C3H5 2 260.0 4.85 0.0 0.0 1.0 C3H5O 2 411.0 4.82 0.0 0.0 1.0 C3H5-T 2 316.0 4.22 0.0 0.0 1.0 C3H6 2 267.0 4.98 0.0 0.0 1.0 C3H6CHO-1 2 464.0 5.01 2.6 0.0 1.0 C3H6COC2H5-1 2 534.0 5.62 0.0 0.0 0.0 C3H6COCH3-1 2 489.0 5.35 0.0 0.0 0.0 C3H8 2 267.0 4.98 0.0 0.0 1.0 C4H 1 357.0 5.18 0.0 0.0 1.0 C4H10 2 357.0 5.18 0.0 0.0 1.0 C4H10O2-HP1 2 496.000 5.200 0.000 0.000 1.000 ! WJP C4H10O2-HP2 2 496.000 5.200 0.000 0.000 1.000 ! WJP C4H2 1 357.0 5.18 0.0 0.0 1.0 C4H4 2 357.0 5.18 0.0 0.0 1.0 C4H6 2 357.0 5.18 0.0 0.0 1.0 C4H612 2 357.0 5.18 0.0 0.0 1.0 ! C4H7P-1 2 357.0 5.18 0.0 0.0 1.0 C4H7S-1 2 357.0 5.18 0.0 0.0 1.0 C4H8-1 2 357.0 5.18 0.0 0.0 1.0 C4H8-2 2 357.0 5.18 0.0 0.0 1.0 C4H8O3-A1HP2 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl C4H8O3-A1HP3 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl C4H8O3-A1HP4 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl C4H8O3-A2HP1 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl C4H8O3-A2HP3 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl C4H8O3-A2HP4 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl C4H8O-E12 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H8O-E13 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H8O-E14 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H8O-E23 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9-1 2 357.0 5.18 0.0 0.0 1.0 C4H9-2 2 357.0 5.18 0.0 0.0 1.0 C4H9O2-HP1R2 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O2-HP1R3 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O2-HP1R4 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O2-HP2R1 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O2-HP2R3 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O2-HP2R4 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O2-P1 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O2-P2 2 496.000 5.200 0.000 0.000 1.000 ! WJP C4H9O4-HP1P2 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O4-HP1P3 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O4-HP1P4 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O4-HP2P1 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O4-HP2P3 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C4H9O4-HP2P4 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl C5H10-D1 1 386.20 5.49 0.4 0.0 1.0 C5H10-D2 2 396.80 5.46 0.0 0.0 1.0 C5H10-M2D1 2 386.6 5.532 0.5 0.0 1.0 ! wjp TcPc 2-methyl-1-butene, i-a-c5h10 iso-octane specie C5H10-M2D2 2 391.4 5.550 0.0 0.0 1.0 ! wjp,i-b-c5h10 iso-octane specie C5H10-M2D3 2 372.1 5.446 0.0 0.0 1.0 ! wjp,TcPc, 3-methyl-1-butene, i-c-c5h10 iso-octane specie C5H11-M2R1 2 523.2 5.664 1.7 0.0 1.0 ! wjp,ac5h11 in curran C5H11-M2R2 2 523.2 5.664 1.7 0.0 1.0 ! wjp,bc5h11 in curran C5H11-M2R3 2 523.2 5.664 1.7 0.0 1.0 ! wjp,cc5h11 in curran C5H11-M2R4 2 523.2 5.664 1.7 0.0 1.0 ! wjp,dc5h11 in curran C5H11-R1 2 523.20 5.66 1.7 0.0 1.0 C5H11-R2 2 523.20 5.66 1.7 0.0 1.0 C5H11-R3 2 523.20 5.66 1.7 0.0 1.0 C5H12-M2 2 382.1 5.548 0.0 0.0 1.0 ! wjp TcPc 2-methyl butane, ic5h12 in curran C5H2 1 357.0 5.18 0.0 0.0 1.0 C5H3 1 357.0 5.18 0.0 0.0 1.0 C5H7-D1D3R5 2 396.80 5.46 0.0 0.0 1.0 C5H8-13 2 396.80 5.46 0.0 0.0 1.0 C5H9 2 396.80 5.46 0.0 0.0 1.0 C5H9-M2D1R3 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-M2D1R4 2 386.6 5.532 0.5 0.0 1.0 ! wjp, i-c5h9 iso-octane specie C5H9-M2D2R1 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-M2D2R4 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-M2D3R1 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-M2D3R2 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C6H 1 357.0 5.18 0.0 0.0 1.0 C6H10 2 412.0 5.35 0.0 0.0 1.0 C6H10-13 2 423.20 5.83 0.4 0.0 1.0 C6H11 2 423.20 5.83 0.4 0.0 1.0 C6H12-D1 2 423.20 5.83 0.4 0.0 1.0 C6H12-D2 2 429.60 5.83 0.0 0.0 1.0 C6H12-D3 2 431.50 5.86 0.0 0.0 1.0 C6H13-R1 2 427.40 5.95 0.0 0.0 1.0 C6H13-R2 2 427.40 5.95 0.0 0.0 1.0 C6H13-R3 2 427.40 5.95 0.0 0.0 1.0 C6H2 1 357.0 5.18 0.0 0.0 1.0 C6H3 2 412.0 5.35 0.0 0.0 1.0 C6H4-1 2 412.0 5.35 0.0 0.0 1.0 C6H6-1 2 412.0 5.35 0.0 0.0 1.0 C6H8 2 412.0 5.35 0.0 0.0 1.0 C6H9-1 2 412.0 5.35 0.0 0.0 1.0 C6H9-2 2 412.0 5.35 0.0 0.0 1.0 C7H12 2 457.80 6.17 0.3 0.0 1.0 C7H13 2 457.80 6.17 0.3 0.0 1.0 C7H14-D1 2 457.8 6.173 0.3 0.0 1.0 C7H14-D2 2 457.8 6.173 0.3 0.0 1.0 C7H14-D3 2 457.8 6.173 0.3 0.0 1.0 C7H14O3-A1HP2 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A1HP3 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A1HP4 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A1HP5 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP1 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP3 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP4 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP5 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP6 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP1 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP2 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP4 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP5 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP6 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP7 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A4HP1 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A4HP2 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A4HP3 2 412.0 5.35 0.0 0.0 1.0 C7H14O-E12 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E13 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E14 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E15 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E23 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E24 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E25 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E26 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E34 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E35 1 252.0 4.76 0.0 0.0 1.0 C7H15O2-HP1R2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP1R3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP1R4 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP1R5 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R4 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R5 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R6 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R4 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R5 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R6 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R7 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP4R1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP4R2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP4R3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P5 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P5 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P6 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P5 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P6 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P7 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP4P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP4P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP4P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O-O1 1 252.0 4.76 0.0 0.0 1.0 C7H15O-O2 1 252.0 4.76 0.0 0.0 1.0 C7H15O-O3 1 252.0 4.76 0.0 0.0 1.0 C7H15O-O4 1 252.0 4.76 0.0 0.0 1.0 C7H15-R1 2 459.6 6.253 0.0 0.0 1.0 C7H15-R2 2 459.6 6.253 0.0 0.0 1.0 C7H15-R3 2 459.6 6.253 0.0 0.0 1.0 C7H15-R4 2 459.6 6.253 0.0 0.0 1.0 C7H16O2-HP1 1 252.0 4.76 0.0 0.0 1.0 C7H16O2-HP2 1 252.0 4.76 0.0 0.0 1.0 C7H16O2-HP3 1 252.0 4.76 0.0 0.0 1.0 C7H16O2-HP4 1 252.0 4.76 0.0 0.0 1.0 CC4H8O 2 447.3 5.07 1.7 0.0 1.0 C-C6H7 2 412.0 5.35 0.0 0.0 1.0 CH 1 80.0 2.75 0.0 0.0 0.0 CH2-1 1 144.0 3.8 0.0 0.0 0.0 CH2-3 1 144.0 3.8 0.0 0.0 0.0 CH2CH2CHO 2 425.0 4.82 0.0 0.0 1.0 CH2CH2COCH3 2 441.0 5.04 0.0 0.0 0.0 CH2CH2OH 2 225.0 4.16 0.0 0.0 1.0 CH2CHO 2 436.0 3.97 0.0 0.0 2.0 CH2CO 2 436.0 3.97 0.0 0.0 2.0 CH2O 2 498.0 3.59 0.0 0.0 2.0 CH2OH 2 417.0 3.69 1.7 0.0 2.0 CH3 1 144.0 3.8 0.0 0.0 0.0 CH3CHCO 2 443.0 4.12 0.0 0.0 1.0 CH3CHCOCH3 2 441.0 5.04 0.0 0.0 0.0 CH3CHO 2 436.0 3.97 0.0 0.0 2.0 CH3CHOH 2 225.0 4.16 0.0 0.0 1.0 CH3CO 2 436.0 3.97 0.0 0.0 2.0 CH3CO2 2 436.0 3.97 0.0 0.0 2.0 CH3CO3 2 436.0 3.97 0.0 0.0 2.0 CH3CO3H 2 436.0 3.97 0.0 0.0 2.0 CH3COCH2 2 436.0 4.86 0.0 0.0 1.0 CH3COCH3 2 267.0 4.98 0.0 0.0 1.0 CH3O 2 417.0 3.69 1.7 0.0 2.0 CH3O2 2 482.0 3.63 0.0 0.0 1.0 CH3O2H 2 482.0 3.63 0.0 0.0 1.0 CH3OCH3-DME 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpd taken from Curran mechanism CH3OH 2 482.0 3.63 0.0 0.0 1.0 CH4 2 141.0 3.75 0.0 2.6 13.0 CO 1 98.1 3.65 0.0 1.95 1.8 CO2 1 244.0 3.76 0.0 2.65 2.1 CYC5H5- 1 357.0 5.18 0.0 0.0 1.0 !C5H5 CYC5H6 1 357.0 5.18 0.0 0.0 1.0 !C5H6 CYC6H4 2 412.0 5.35 0.0 0.0 1.0 !c-c6h4 FC6H6 2 412.0 5.35 0.0 0.0 1.0 !same as A1 hexene related H 0 145.0 2.05 0.0 0.0 0.0 H2 1 38.0 2.92 0.0 0.79 280.0 H2C4O 2 225.0 4.16 0.0 0.0 1.0 H2O 2 572.0 2.6 1.84 0.0 4.0 H2O2 2 107.0 3.46 0.0 0.0 3.8 HCCO 2 150.0 2.5 0.0 0.0 1.0 HCO 2 498.0 3.59 0.0 0.0 0.0 HO2 2 107.0 3.46 0.0 0.0 1.0 HOC2H4O2 2 510.5 4.762 2.2 0.0 1.5 ! hoc2h4oh_Curran_dmc_2c_tran.txt I-A-C5H10 2 412.0 5.35 0.0 0.0 1.0 I-A-C5H8 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb I-A-C5H9P 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb I-A-C5H9S 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb I-C3H5CHO 2 436.0 5.35 0.0 0.0 1.0 I-C3H5CO 2 436.0 5.35 0.0 0.0 1.0 I-C3H7 2 267.0 4.98 0.0 0.0 1.0 I-C3H7CHO 2 436.0 5.35 0.0 0.0 1.0 I-C3H7O 2 460.0 5.04 1.7 0.0 1.0 I-C3H7O2 2 460.0 5.04 1.7 0.0 1.0 I-C3H7O2H 2 460.0 5.04 1.7 0.0 1.0 I-C4H10 2 336.0 5.21 0.1 0.0 1.0 I-C4H3 2 357.0 5.18 0.0 0.0 1.0 I-C4H5 2 357.0 5.18 0.0 0.0 1.0 I-C4H6O 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl !from C4H8O-E12 I-C4H6O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl !from C4H9O2-HP1R2 I-C4H6O3 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl !from C4H8O3-A1HP2 I-C4H6OH 2 502.0 5.36 1.8 0.0 1.0 I-C4H7 2 357.0 5.18 0.0 0.0 1.0 I-C4H7CO 2 476.0 5.77 2.6 0.0 1.0 I-C4H7O 2 496.0 5.2 0.0 0.0 1.0 I-C4H7O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl !from C4H9O2-P1 I-C4H7O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP !from C4H10O2-HP1 I-C4H7O4 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl !from C4H9O4-HP1P2 I-C4H7OH 2 502.0 5.36 1.8 0.0 1.0 I-C4H8 2 357.0 5.18 0.0 0.0 1.0 I-C4H8O 2 436.0 5.35 0.0 0.0 1.0 I-C4H8O2H-I 2 502.2 5.35 1.8 0.0 1.0 I-C4H8O2H-T 2 502.2 5.35 1.8 0.0 1.0 I-C4H8O3-T 2 476.000 5.778 2.600 0.000 1.000 ! WJP !llnl !from C4H8O3-A1HP2 I-C4H8OH 2 496.0 5.20 0.0 0.0 1.0 I-C4H9 2 357.0 5.18 0.0 0.0 1.0 I-C4H9O 2 496.0 5.2 0.0 0.0 1.0 I-C4H9O2 2 436.0 5.35 0.0 0.0 1.0 I-C4H9O2H 2 436.0 5.35 0.0 0.0 1.0 I-C4H9O4-T 2 496.000 5.200 0.000 0.000 1.000 ! WJP !llnl !from C4H9O4-HP1P2 I-C6H5 2 412.0 5.35 0.0 0.0 1.0 I-C6H7 2 412.0 5.35 0.0 0.0 1.0 IO2C4H8OH 2 496.0 5.20 0.0 0.0 1.0 N2 1 97.5 3.62 0.0 1.76 4.0 N-C3H7 2 267.0 4.98 0.0 0.0 1.0 N-C3H7CHCO 2 412.3 5.349 0.0 0.0 1.0 N-C3H7CHO 2 464.0 5.01 2.6 0.0 1.0 N-C3H7CO 2 464.0 5.01 2.6 0.0 1.0 N-C3H7COC2H4-1 2 534.0 5.62 0.0 0.0 0.0 N-C3H7COCH2 2 469.00 5.63 2.8 0.0 1.0 N-C3H7O 2 481.5 4.997 1.7 0.0 1.0 N-C3H7O2 2 481.5 4.997 1.7 0.0 1.0 N-C3H7O2H 2 481.5 4.997 1.7 0.0 1.0 N-C4H3 2 357.0 5.18 0.0 0.0 1.0 N-C4H5 2 357.0 5.18 0.0 0.0 1.0 N-C4H9CHO 2 476.0 5.778 2.6 0.0 1.0 N-C4H9CO 2 476.0 5.778 2.6 0.0 1.0 N-C4H9COCH2 2 503.70 6.02 2.0 0.0 1.0 N-C5H11CHO 2 499.0 6.01 2.0 0.0 1.0 N-C5H11CO 2 498.6 6.009 2.0 0.0 1.0 N-C5H12 2 391.7 5.591 0.0 0.0 1.0 ! WJP N-C6H5 2 412.0 5.35 0.0 0.0 1.0 N-C6H7 2 412.0 5.35 0.0 0.0 1.0 N-C7H16 2 412.0 5.35 0.0 0.0 1.0 O 0 80.0 2.75 0.0 0.0 0.0 O2 1 107.0 3.46 0.0 1.6 3.8 OA1 2 450.0 5.5 0.0 0.0 1.0 !C6H5O OA1CH3-M 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH OCYC5H4 2 450.0 5.5 0.0 0.0 1.0 !C5H4O OCYC5H5 2 450.0 5.5 0.0 0.0 1.0 !C5H5O OH 1 80.0 2.75 0.0 0.0 0.0 OHA1 2 450.0 5.5 0.0 0.0 1.0 !C6H5OH OHA1CH3-M 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH OHCYC5H4- 2 450.0 5.5 0.0 0.0 1.0 !C5H4OH P2 2 835.0 7.24 0.0 0.0 1.0 T-C3H6OH 2 459.5 5.03 1.7 0.0 1.0 T-C4H8O2H-I 2 502.2 5.35 1.8 0.0 1.0 T-C4H9 2 357.0 5.18 0.0 0.0 1.0 T-C4H9O 2 496.0 5.20 0.0 0.0 1.0 T-C4H9O2 2 476.0 5.78 2.6 0.0 1.0 T-C4H9O2H 2 476.0 5.78 2.6 0.0 1.0 TOLA2 2 835.0 7.24 0.0 0.0 1.0 AR 0 136.0 3.33 0.00 0.00 0.0 HE 0 10.2 2.57 0.00 0.00 0.0 N2 1 97.5 3.62 0.00 1.76 4.0 H 0 145.0 2.05 0.00 0.00 0.0 O 0 80.0 2.75 0.00 0.00 0.0 OH 1 80.0 2.75 0.00 0.00 0.0 H2 1 38.0 2.92 0.00 0.79 280.0 O2 1 107.0 3.46 0.00 1.60 3.8 HO2 2 107.0 3.46 0.00 0.00 1.0 H2O2 2 107.0 3.46 0.00 0.00 3.8 CO 1 98.1 3.65 0.00 1.95 1.8 CO2 1 244.0 3.76 0.00 2.65 2.1 HCO 2 498.0 3.59 0.00 0.00 0.0 OH* 1 80.0 2.75 0.00 0.00 0.0 ! = OH H2O 2 572.0 2.6 1.84 0.00 4.0 CH2O 2 498.0 3.59 0.0 0.00 2.0 CH 1 80.0 2.75 0.0 0.00 0.0 C 0 71.4 3.3 0.0 0.00 0.0 CH2-3 1 144.0 3.8 0.0 0.00 0.0 CH2-1 1 144.0 3.8 0.0 0.00 0.0 C2H2 1 209.0 4.1 0.0 0.00 2.5 CH3 1 144.0 3.8 0.0 0.00 0.0 CH4 2 141.0 3.75 0.0 2.60 13.0 HOCHO 2 436.0 3.97 0.0 0.00 2.0 ! = CH2CO CH2OH 2 417.0 3.69 1.7 0.00 2.0 ! OCHO 2 485.4 4.41 0.0 0.00 1.0 ! Zhao 2008 CH3O 2 417.0 3.69 1.7 0.00 2.0 C2H4 2 281.0 3.97 0.0 0.00 1.5 CH2CO 2 436.0 3.97 0.0 0.00 2.0 C2H6 2 252.0 4.3 0.0 0.00 1.5 CH3OH 2 482.0 3.63 0.0 0.00 1.0 CH3O2 2 482.0 3.63 0.0 0.00 1.0 CH3O2H 2 482.0 3.63 0.0 0.00 1.0 C2H3 2 209.0 4.1 0.0 0.00 1.0 C2H5 2 252.0 4.3 0.0 0.00 1.5 C2H5OH 2 225.0 4.16 0.0 0.00 1.0 C2H5O 2 225.0 4.16 0.0 0.00 1.0 CH3CHO 2 436.0 3.97 0.0 0.00 2.0 CH3CO 2 436.0 3.97 0.0 0.00 2.0 CH2O2H 2 417.0 3.69 1.7 0.00 2.0 ! Hashemi et al.; Combustion and Flame 182 (2017) 150–166 C2H 1 209.0 4.1 0.0 0.00 2.5 C2 1 97.53 3.621 0.0 1.76 4.0 C2O 1 232.0 3.83 0.0 0.00 1.0 HCCO 2 150.0 2.5 0.0 0.00 1.0 H2CC 1 209.0 4.1 0.0 0.00 2.5 ! Aramco 2.0 C3H3 2 252.0 4.76 0.0 0.00 1.0 C4H2 1 357.0 5.18 0.0 0.00 1.0 C3H5 2 260.0 4.85 0.0 0.00 1.0 CH2CHO 2 436.0 3.97 0.0 0.00 2.0 C2H3OO 2 436.0 3.97 0.0 0.00 2.0 ! Aramco 2.0 HCCOH 2 436.0 3.97 0.0 0.00 2.0 C4H4 2 357.0 5.18 0.0 0.00 1.0 C2H2OH 2 224.7 4.162 0.0 0.00 1.0 ! Togbe 2011 !C2H3CHO 2 428.8 4.958 2.9 0.00 1.0 ! Burke 2014; Combustion and Flame 161 (2014) 2765–2784 C3H4O 2 411.0 4.82 0.0 0.00 1.0 CHCHO 2 436.0 3.97 0.0 0.00 2.0 ! Aramco 2.0 CHOCHO 1 440.2 4.01 0.0 0.00 2.0 ! Aramco 2.0 CHOCO 2 436.0 3.97 0.0 0.00 2.0 ! Togbe 2011 CH3CO2 2 436.0 3.97 0.0 0.00 2.0 CH3CO3 2 436.0 3.97 0.0 0.00 2.0 CH3CO3H 2 436.0 3.97 0.0 0.00 2.0 C3H6 2 267.0 4.98 0.0 0.00 1.0 C3H8 2 267.0 4.98 0.0 0.00 1.0 I-C3H7 2 267.0 4.98 0.0 0.00 1.0 N-C3H7 2 267.0 4.98 0.0 0.00 1.0 C3H4 1 252.0 4.76 0.0 0.00 1.0 C3H4P 1 252.0 4.76 0.0 0.00 1.0 CH2CHOH 2 436.0 3.97 0.0 0.00 2.0 CH3CHOH 2 225.0 4.16 0.0 0.00 1.0 CH2CH2OH 2 225.0 4.16 0.0 0.00 1.0 C2H5O2 2 252.0 4.3 0.0 0.00 1.5 C2H4O1-2 2 436.0 3.97 0.0 0.00 2.0 ! C2H5O2H 2 471.0 4.41 0.0 0.00 1.5 ! C2H5CHO 2 435.0 4.66 2.7 0.00 1.0 ! C2H5CO 2 425.0 4.82 0.0 0.00 1.0 ! C2H4O2H 2 471.0 4.41 0.0 0.00 1.5 ! C2H3O1-2 2 436.0 3.97 0.0 0.00 2.0 ! Burke 2014; Combustion and Flame 161 (2014) 2765–2784 CH3OCH3-DME 2 395.0 4.037 1.3 0.00 1.0 ! Zhao 2008 CH3OCH2 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 CH3OCH2O2 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 CH3OCH2O2H 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 CH3OCH2O 2 470.9 4.862 0.0 0.00 1.0 ! Zhao 2008 CH3OCHO 2 406.5 4.709 0.0 0.00 1.0 ! Zhao 2008 CH2OCHO 2 395.0 4.037 1.3 0.00 1.0 ! Zhao 2008 CH3OCO 2 406.5 4.709 0.0 0.00 1.0 ! Zhao 2008 CH2OCH2O2H 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 O2CH2OCH2O2H 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 HO2CH2OCHO 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 OCH2OCHO 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 HOCH2OCO 2 329.4 4.624 0.0 0.00 1.0 ! Zhao 2008 HOCH2O 2 481.8 3.626 0.0 0.00 1.0 ! Zhao 2008 CH* 1 80.00 2.75 0.0 0.00 0.0 ! = CH N 0 71.40 3.298 0.0 0.00 0.0 ! NH 1 80.00 2.650 0.00 0.000 4.00 ! Lamoureux et al. 2016 HNO 2 116.70 3.492 0.00 0.000 1.00 ! Lamoureux et al. 2016 HON 2 116.70 3.492 0.00 0.000 1.00 ! Lamoureux et al. 2016 HONO 2 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 NH2 2 80.00 2.650 0.00 2.260 4.00 ! Lamoureux et al. 2016 H2NO 2 116.70 3.492 0.00 0.000 1.00 ! Lamoureux et al. 2016 HNOH 2 116.70 3.492 0.00 0.000 1.00 ! Lamoureux et al. 2016 NH3 2 481.00 2.920 1.47 0.000 10.0 ! Lamoureux et al. 2016 NNH 2 71.40 3.798 0.00 0.000 1.00 ! Lamoureux et al. 2016 HNNO 2 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 N2H2 2 71.40 3.798 0.00 0.000 1.00 ! Lamoureux et al. 2016 N2H3 2 200.00 3.900 0.00 0.000 1.00 ! Coppens et al. 2007 N2H4 2 205.00 4.230 0.00 4.260 1.50 ! Coppens et al. 2007 H2NN 2 71.40 3.798 0.00 0.000 1.00 ! = N2H2 N2O 1 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 NO 1 97.53 3.621 0.00 1.760 4.00 ! Lamoureux et al. 2016 NO2 2 200.00 3.500 0.00 0.000 1.00 ! Lamoureux et al. 2016 HCN 1 569.00 3.630 0.00 0.000 1.00 ! Lamoureux et al. 2016 HCNO 2 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 HOCN 2 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 HNCO 2 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 HCNN 2 150.00 2.500 0.00 0.000 1.00 ! Lamoureux et al. 2016 H2CN 1 569.00 3.630 0.00 0.000 1.00 ! Lamoureux et al. 2016 CN 1 75.00 3.856 0.00 0.000 1.00 ! Lamoureux et al. 2016 NCO 1 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 CN2 1 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 NCN 1 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 CNN 1 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 NCNO 2 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 HCNN 2 150.00 2.500 0.00 0.000 1.00 ! Lamoureux et al. 2016 C2N2 1 349.00 4.361 0.00 0.000 1.00 ! Lamoureux et al. 2016 HNC 1 569.00 3.630 0.00 0.000 1.00 ! Lamoureux et al. 2016 HNCN 1 232.40 3.828 0.00 0.000 1.00 ! Lamoureux et al. 2016 CN 1 75.00 3.856 0.00 0.000 1.00 ! Lamoureux et al. 2016 HNOH 2 116.70 3.492 0.00 0.000 1.00 ! Coppens et al. 2007 NH2OH 2 116.70 3.492 0.00 0.000 1.00 ! Coppens et al. 2007 HNO2 2 232.40 3.828 0.00 0.000 1.00 ! = HONO HONO2 2 232.40 3.828 0.00 0.000 1.00 ! = HONO2 NO3 2 378.40 4.175 0.00 0.000 1.00 ! Coppens et al. 2007 N2O4 2 202.60 5.164 0.00 0.000 1.00 ! Coppens et al. 2007 N2O3 2 202.60 5.164 0.00 0.000 1.00 ! Coppens et al. 2007 HNO3 2 378.40 4.175 0.00 0.000 1.00 ! Coppens et al. 2007 CH3NO 2 232.4 3.828 0.00 0.000 1.00 ! =HCNO CH3ONO 2 232.4 3.828 0.00 0.000 1.00 ! CH3NO2 2 232.4 3.828 0.00 0.000 1.00 ! CH3ONO2 2 232.4 3.828 0.00 0.000 1.00 ! CH2NO2 2 232.4 3.828 0.00 0.000 1.00 ! CH2NO 2 150.0 2.500 0.00 0.000 1.00 ! CH3NH2 2 232.400 3.828 0.00 0.000 1.00 !refered to NCNO ! Brequigny et al. 2015; PROCI 35 (2015) 703–710 CH3NH 2 232.400 3.828 0.00 0.000 1.00 !refered to NCNO ! Brequigny et al. 2015; PROCI 35 (2015) 703–710 CH2NH2 2 232.400 3.828 0.00 0.000 1.00 !refered to NCNO ! Brequigny et al. 2015; PROCI 35 (2015) 703–710 CH2NH 2 232.400 3.828 0.00 0.000 1.00 !refered to NCNO ! Brequigny et al. 2015; PROCI 35 (2015) 703–710 CH2CN 1 232.400 3.828 0.00 0.000 1.00 ! =C2N OIS ! Brequigny et al. 2015; PROCI 35 (2015) 703–710 CH3CN 2 232.400 3.828 0.00 0.000 1.00 !refered to NCNO ! Brequigny et al. 2015; PROCI 35 (2015) 703–710 HCNH 2 232.400 3.828 0.00 0.000 1.00 !=HCNO ! Brequigny et al. 2015; PROCI 35 (2015) 703–710