C 0 71.4 3.3 0.0 0.0 0.0 H 0 145.0 2.05 0.0 0.0 0.0 O 0 80.0 2.75 0.0 0.0 0.0 N 0 71.40 3.298 0.0 0.0 0.0 AR 0 136.0 3.33 0.0 0.0 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 A1C2H-M 2 536.0 5.71 0.0 0.0 1.0 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 A1CHO 2 450.0 5.5 0.0 0.0 1.0 A1CO 2 450.0 5.5 0.0 0.0 1.0 C-2-C4H8 2 357.0 5.18 0.0 0.0 1.0 CYC6H4 2 412.0 5.35 0.0 0.0 1.0 CH2CH2COCH3 2 441.0 5.04 0.0 0.0 0.0 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 C2H4 2 281.0 3.97 0.0 0.0 1.5 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 C2H5CHO 2 435.0 4.66 2.7 0.0 1.0 C2H5CO 2 425.0 4.82 0.0 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 C2H5OH 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 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 C3H4P 1 252.0 4.76 0.0 0.0 1.0 C3H5 2 260.0 4.85 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 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 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 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 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 C5H2 1 357.0 5.18 0.0 0.0 1.0 C5H3 1 357.0 5.18 0.0 0.0 1.0 OCYC5H4 2 450.0 5.5 0.0 0.0 1.0 OHCYC5H4- 2 450.0 5.5 0.0 0.0 1.0 CYC5H5- 1 357.0 5.18 0.0 0.0 1.0 OCYC5H5 2 450.0 5.5 0.0 0.0 1.0 CYC5H6 1 357.0 5.18 0.0 0.0 1.0 I-A-C5H10 2 412.0 5.35 0.0 0.0 1.0 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-A-C5H8 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb C6H 1 357.0 5.18 0.0 0.0 1.0 C6H10 2 412.0 5.35 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 OA1 2 450.0 5.5 0.0 0.0 1.0 OHA1 2 450.0 5.5 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 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 CH2CH2OH 2 225.0 4.16 0.0 0.0 1.0 CH2CH2CHO 2 425.0 4.82 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 CH3CHO 2 436.0 3.97 0.0 0.0 2.0 CH3CHCO 2 443.0 4.12 0.0 0.0 1.0 CH3CHOH 2 225.0 4.16 0.0 0.0 1.0 CH3CO 2 436.0 3.97 0.0 0.0 2.0 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 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 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 HO2CHO 2 498.0 3.59 0.0 0.0 2.0 HOCHO 2 436.0 3.97 0.0 0.0 2.0 HOCH2O 2 471.0 4.41 0.0 0.0 1.5 OHA1CH3-O 2 412.0 5.35 0.0 0.0 1.0 !using data of A1 I-C3H7 2 267.0 4.98 0.0 0.0 1.0 N-C3H7CO 2 464.0 5.01 2.6 0.0 1.0 N-C3H7CHO 2 464.0 5.01 2.6 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-C4H9 2 357.0 5.18 0.0 0.0 1.0 I-C4H10 2 336.0 5.21 0.1 0.0 1.0 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 N-C3H7 2 267.0 4.98 0.0 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-C6H7 2 412.0 5.35 0.0 0.0 1.0 O2 1 107.0 3.46 0.0 1.6 3.8 O2CHO 2 498.0 3.59 0.0 0.0 2.0 OCHO 2 498.0 3.59 0.0 0.0 2.0 OA1CH3-O 2 450.0 5.5 0.0 0.0 1.0 OH 1 80.0 2.75 0.0 0.0 0.0 TOLA2 2 835.0 7.24 0.0 0.0 1.0 N-C6H5 2 412.0 5.35 0.0 0.0 1.0 C-C6H7 2 412.0 5.35 0.0 0.0 1.0 A1C2H2-R1 2 536.0 5.71 0.0 0.0 1.0 A1C2H2-R2 2 536.0 5.71 0.0 0.0 1.0 A1C2H-O 2 536.0 5.71 0.0 0.0 1.0 N2 1 97.5 3.62 0.0 1.76 4.0 C3H5O 2 411.0 4.82 0.0 0.0 1.0 C2H3CHO 2 357.0 5.176 0.0 0.0 1.0 T-C4H9 2 357.0 5.18 0.0 0.0 1.0 CH3CO3 2 436.0 3.97 0.0 0.0 2.0 CH3CO3H 2 436.0 3.97 0.0 0.0 2.0 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-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 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 I-C4H8 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-C3H7CHO 2 436.0 5.35 0.0 0.0 1.0 I-C4H7 2 357.0 5.18 0.0 0.0 1.0 C2H3CO 2 443.0 4.12 0.0 0.0 1.0 CH3CO2 2 436.0 3.97 0.0 0.0 2.0 T-C4H9O 2 496.0 5.20 0.0 0.0 1.0 I-C4H7O 2 496.0 5.2 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 CC4H8O 2 447.3 5.07 1.7 0.0 1.0 I-C4H8O 2 436.0 5.35 0.0 0.0 1.0 C3H5-T 2 316.0 4.22 0.0 0.0 1.0 I-C4H7OH 2 502.0 5.36 1.8 0.0 1.0 I-C3H5CHO 2 436.0 5.35 0.0 0.0 1.0 CH3COCH2 2 436.0 4.86 0.0 0.0 1.0 I-C4H6OH 2 502.0 5.36 1.8 0.0 1.0 I-C4H7CO 2 476.0 5.77 2.6 0.0 1.0 CH3COCH3 2 267.0 4.98 0.0 0.0 1.0 I-C3H5CO 2 436.0 5.35 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 I-C4H8OH 2 496.0 5.20 0.0 0.0 1.0 IO2C4H8OH 2 496.0 5.20 0.0 0.0 1.0 !PAH A1C2HAC 2 630.0 6.18 0.0 0.0 1.0 A2 2 630.0 6.18 0.0 0.0 1.0 A2-X 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 ANC2HAC 2 835.0 7.24 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 !Additional species toluene A1CH3-M 2 412.0 5.35 0.0 0.0 1.0 ! taken from A1CH3 OA1CH3-M 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH OHA1CH3-M 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH A1M1OH3- 2 450.0 5.5 0.0 0.0 1.0 ! taken from OC7H7 !------------------------------------------------------------------------------------------------------------! C5H11-1 2 523.20 5.66 1.7 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 FC6H6 2 412.0 5.35 0.0 0.0 1.0 !same as A1 hexene related !-------------------------------------------------------------------------------------------------------------! !cylohexane Species !-------------------------------------------------------------------------------------------------------------! CYC6H11 2 464.80 5.29 0.00 0.000 1.000 !benze (jetsurf 2.0) CYC6H10 2 464.80 5.29 0.00 0.000 1.000 CYC6H9 2 464.80 5.29 0.00 0.000 1.000 CYC6H8 2 464.80 5.29 0.00 0.000 1.000 !christoph CYC6H7 2 464.80 5.29 0.00 0.000 1.000 !Christoph in jetsurf SAXcC6H7 CYC6H12 2 464.80 5.29 0.00 0.000 1.000 !copY CYC6H11 22.10.12 !-------------------------------------------------------------------------------------------------------------! !1-hexene species !-------------------------------------------------------------------------------------------------------------! C4H5O-D1K4R4 2 357.000 4.720 0.000 0.000 1.000 ! nmm, curran nheptane c4h6 C4H5O-D1K3R4 2 357.000 4.720 0.000 0.000 1.000 ! nmm, curran nheptane c4h6 C4H6O-D1K3 2 357.000 4.720 0.000 0.000 1.000 ! nmm, curran nheptane c4h6 C4H6O-D1K4 2 357.000 4.720 0.000 0.000 1.000 ! nmm, curran nheptane c4h6 C5H7-D1D4R3 2 408.000 5.200 0.000 0.000 1.000 ! nmm, curran nheptane c5h7 C5H7O-D1K3R5 2 408.000 5.200 0.000 0.000 1.000 ! nmm, curran nheptane c5h7 C5H7O-D1K4R5 2 408.000 5.200 0.000 0.000 1.000 ! nmm, curran nheptane c5h7 C5H7O-D1K5R5 2 408.000 5.200 0.000 0.000 1.000 ! nmm, curran nheptane c5h7 C5H8-D1D3 2 408.000 5.200 0.000 0.000 1.000 ! nmm, curran nheptane c5h8 C5H8-D1D4 2 408.000 5.200 0.000 0.000 1.000 ! nmm, curran nheptane c5h8 C5H8O-D1K5 2 408.000 5.200 0.000 0.000 1.000 ! nmm, curran nheptane c5h8 C5H9-D1R3 2 396.800 5.458 0.000 0.000 1.000 !wjp, curran nheptane c5h9 C5H9-D1R4 2 396.800 5.458 0.000 0.000 1.000 !wjp, curran nheptane c5h9 C5H9-D1R5 2 396.800 5.458 0.000 0.000 1.000 !wjp, curran nheptane c5h9 C5H10-1 1 386.20 5.49 0.4 0.0 1.0 C5H10-2 2 396.80 5.46 0.0 0.0 1.0 C5H11-2 2 523.20 5.66 1.7 0.0 1.0 C5H11-3 2 523.20 5.66 1.7 0.0 1.0 C6H9-D1D3R6 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h9 nmm C6H9-D1D3R5 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h9 nmm C6H9-D1D5R3 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h9 nmm C6H10-D1D3 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10-D1D4 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O-D1E34 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O-D1E35 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O-D1E36 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O-D1E45 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O-D1E46 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O-D1E56 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K3HP4 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K3HP5 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K3HP6 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K4HP3 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K4HP5 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K4HP6 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K5HP3 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K5HP4 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K5HP6 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K6HP3 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K6HP4 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H10O3-D1K6HP5 2 426.300 5.510 0.000 0.000 1.000 !curran nheptane c6h10 C6H11-D1R3 2 482.473 5.307 0.000 0.000 0.000 !flamemaster, curran nheptane C6H11 C6H11-D1R4 2 482.473 5.307 0.000 0.000 0.000 !flamemaster, curran nheptane C6H11 C6H11-D1R5 2 482.473 5.307 0.000 0.000 0.000 !flamemaster, curran nheptane C6H11 C6H11-D1R6 2 482.473 5.307 0.000 0.000 0.000 !flamemaster, curran nheptane C6H11 C6H11O-D1O3 2 541.500 5.674 1.800 0.000 1.000 !curran nheptane,c6h11o1-5(1c6h13oh wjp) C6H11O-D1O4 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O-D1O5 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O-D1O6 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1P3 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1P4 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1P5 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1P6 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP3R4 2 541.500 5.674 1.800 0.000 1.000 !curran nheptane,c6h11o1-5(1c6h13oh wjp) C6H11O2-D1HP3R5 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP3R6 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP4R3 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP4R5 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP4R6 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP5R3 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP5R4 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP5R6 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP6R3 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP6R4 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2-D1HP6R5 2 541.500 5.674 1.800 0.000 1.000 !1c6h13oh wjp C6H11O2H-D1HP3 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O2H-D1HP4 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O2H-D1HP5 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O2H-D1HP6 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP3P4 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP3P5 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP3P6 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP4P3 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP4P5 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP4P6 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP5P3 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP5P4 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP5P6 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP6P3 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP6P4 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H11O4-D1HP6P5 2 561.000 6.317 1.700 0.000 1.000 !curran nheptane, c6h11ooh1-5 (1c7h15oh wjp) C6H12-D1 2 485.857 5.328 0.000 0.000 0.000 !curran nheptane C6H12-1, flamemaster