1 |
gblanqu |
2.0 |
! ** Transport properties taken from ** |
2 |
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! |
3 |
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! " An optimized kinetic model of H2/CO combustion" |
4 |
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! Davis, Joshi, Wang, and Egolfopoulos |
5 |
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! Proc. Comb. Inst. 30 (2005) 1283-1292 |
6 |
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! |
7 |
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8 |
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AR 0 136.500 3.330 0.000 0.000 0.000 |
9 |
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N2 1 97.530 3.621 0.000 1.760 4.000 |
10 |
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HE 0 10.200 2.576 0.000 0.000 0.000 |
11 |
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H 0 145.000 2.050 0.000 0.000 0.000 |
12 |
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H2 1 38.000 2.920 0.000 0.790 280.000 |
13 |
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H2O 2 572.400 2.605 1.844 0.000 4.000 |
14 |
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H2O2 2 107.400 3.458 0.000 0.000 3.800 |
15 |
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HO2 2 107.400 3.458 0.000 0.000 1.000 |
16 |
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O 0 80.000 2.750 0.000 0.000 0.000 |
17 |
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O2 1 107.400 3.458 0.000 1.600 3.800 |
18 |
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OH 1 80.000 2.750 0.000 0.000 0.000 |
19 |
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S-OH 1 80.000 2.750 0.000 0.000 0.000 |
20 |
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21 |
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CO 1 98.100 3.650 0.000 1.950 1.800 |
22 |
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CO2 1 244.000 3.763 0.000 2.650 2.100 |
23 |
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HCO 2 498.000 3.590 0.000 0.000 0.000 |
24 |
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25 |
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C 0 71.400 3.298 0.000 0.000 0.000 |
26 |
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CH 1 80.000 2.750 0.000 0.000 0.000 |
27 |
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S-CH 1 80.000 2.750 0.000 0.000 0.000 |
28 |
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T-CH2 1 144.000 3.800 0.000 0.000 0.000 |
29 |
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S-CH2 1 144.000 3.800 0.000 0.000 0.000 |
30 |
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CH3 1 144.000 3.800 0.000 0.000 0.000 |
31 |
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CH4 2 141.400 3.746 0.000 2.600 13.000 |
32 |
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CH2O 2 498.000 3.590 0.000 0.000 2.000 |
33 |
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CH2OH 2 417.000 3.690 1.700 0.000 2.000 |
34 |
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CH3O 2 417.000 3.690 1.700 0.000 2.000 |
35 |
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CH3OH 2 481.800 3.626 0.000 0.000 1.000 |
36 |
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37 |
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C2 1 97.530 3.621 0.000 1.760 4.000 |
38 |
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C2O 1 232.400 3.828 0.000 0.000 1.000 |
39 |
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C2H 1 209.000 4.100 0.000 0.000 2.500 |
40 |
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C2H2 1 209.000 4.100 0.000 0.000 2.500 |
41 |
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H2C2 2 209.000 4.100 0.000 0.000 2.500 |
42 |
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C2H3 2 209.000 4.100 0.000 0.000 1.000 |
43 |
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C2H4 2 280.800 3.971 0.000 0.000 1.500 |
44 |
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C2H5 2 252.300 4.302 0.000 0.000 1.500 |
45 |
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C2H6 2 252.300 4.302 0.000 0.000 1.500 |
46 |
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HCCO 2 150.000 2.500 0.000 0.000 1.000 |
47 |
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CH2CO 2 436.000 3.970 0.000 0.000 2.000 |
48 |
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CH2CHO 2 436.000 3.970 0.000 0.000 2.000 |
49 |
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CH3CHO 2 436.000 3.970 0.000 0.000 2.000 |
50 |
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51 |
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C3H2 2 209.000 4.100 0.000 0.000 1.000 |
52 |
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C3H2O 2 252.000 4.760 0.000 0.000 1.000 |
53 |
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C3H3 2 252.000 4.760 0.000 0.000 1.000 |
54 |
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A-C3H4 2 252.000 4.760 0.000 0.000 1.000 |
55 |
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P-C3H4 2 252.000 4.760 0.000 0.000 1.000 |
56 |
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A-C3H5 2 266.800 4.982 0.000 0.000 1.000 |
57 |
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S-C3H5 2 266.800 4.982 0.000 0.000 1.000 |
58 |
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T-C3H5 2 266.800 4.982 0.000 0.000 1.000 |
59 |
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C3H6 2 266.800 4.982 0.000 0.000 1.000 |
60 |
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N-C3H7 2 266.800 4.982 0.000 0.000 1.000 |
61 |
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I-C3H7 2 266.800 4.982 0.000 0.000 1.000 |
62 |
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C3H8 2 266.800 4.982 0.000 0.000 1.000 |
63 |
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64 |
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C4H 1 357.000 5.180 0.000 0.000 1.000 |
65 |
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C4H2 1 357.000 5.180 0.000 0.000 1.000 |
66 |
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C4H2O 2 357.000 5.180 0.000 0.000 1.000 |
67 |
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I-C4H3 2 357.000 5.180 0.000 0.000 1.000 |
68 |
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N-C4H3 2 357.000 5.180 0.000 0.000 1.000 |
69 |
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C4H4 2 357.000 5.180 0.000 0.000 1.000 |
70 |
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I-C4H5 2 357.000 5.180 0.000 0.000 1.000 |
71 |
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N-C4H5 2 357.000 5.180 0.000 0.000 1.000 |
72 |
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C4H6 2 357.000 5.180 0.000 0.000 1.000 |
73 |
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74 |
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75 |
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! Robinson & Lindstedt - CNF (2011) |
76 |
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77 |
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C5H6 2 357.0 5.18 0.00 0.00 1.000 |
78 |
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C5H5 2 357.0 5.18 0.00 0.00 1.000 |
79 |
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C5H5O 2 357.0 5.18 0.00 0.00 1.000 |
80 |
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C5H4O 2 357.0 5.18 0.00 0.00 1.000 |
81 |
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82 |
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83 |
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! Nguyen, Peeters & Vereecken - JPCA (2007) |
84 |
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85 |
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A1O 2 410.0 5.92 0.00 0.00 0.000 |
86 |
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A1OH 2 410.0 5.92 0.00 0.00 0.000 |
87 |
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88 |
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89 |
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! The Lennard-Jones parameters of polycyclic aromatic hydrocarbons were estimated |
90 |
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! based on the critical temperature and pressure. See H. Wang and M. Frenklach, |
91 |
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! "Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling." |
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93 |
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! Same as Benzene |
94 |
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O-C6H4 2 464.8 5.29 0.00 10.32 1.000 |
95 |
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A1- 2 464.8 5.29 0.00 10.32 1.000 |
96 |
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A1 2 464.8 5.29 0.00 10.32 1.000 |
97 |
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C5H4CH2 2 464.8 5.29 0.00 10.32 1.000 |
98 |
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C-C6H6O 2 464.8 5.29 0.00 10.32 1.000 |
99 |
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OC6H4O 2 464.8 5.29 0.00 10.32 1.000 |
100 |
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A1O2 2 464.8 5.29 0.00 10.32 1.000 |
101 |
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102 |
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! Same as toluene |
103 |
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A1CH3 2 495.3 5.68 0.43 12.30 1.000 |
104 |
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A1CH2 2 495.3 5.68 0.43 12.30 1.000 |
105 |
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A1CH3* 2 495.3 5.68 0.43 12.30 1.000 |
106 |
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A1CHO 2 495.3 5.68 0.43 12.30 1.000 |
107 |
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A1CO 2 495.3 5.68 0.43 12.30 1.000 |
108 |
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A1CH2O 2 495.3 5.68 0.43 12.30 1.000 |
109 |
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A1CH2OH 2 495.3 5.68 0.43 12.30 1.000 |
110 |
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HOA1CH3 2 495.3 5.68 0.43 12.30 1.000 |
111 |
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OA1CH3 2 495.3 5.68 0.43 12.30 1.000 |
112 |
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113 |
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C6H2 1 495.3 5.68 0.43 12.30 1.000 |
114 |
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C8H2 1 495.3 5.68 0.43 12.30 1.000 |
115 |
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116 |
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! Phenyl-acetylene |
117 |
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A1C2H 2 535.6 5.72 0.77 12.00 1.000 |
118 |
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A1C2H* 2 535.6 5.72 0.77 12.00 1.000 |
119 |
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A1C2H- 2 535.6 5.72 0.77 12.00 1.000 |
120 |
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121 |
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! Styrene |
122 |
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A1C2H5 2 546.2 6.00 0.13 15.00 1.000 |
123 |
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A1C2H4 2 546.2 6.00 0.13 15.00 1.000 |
124 |
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A1C2H3 2 546.2 6.00 0.13 15.00 1.000 |
125 |
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A1C2H3* 2 546.2 6.00 0.13 15.00 1.000 |
126 |
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A1C2H2 2 546.2 6.00 0.13 15.00 1.000 |
127 |
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C8H9O2 2 546.2 6.00 0.13 15.00 1.000 |
128 |
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C8H8OOH 2 546.2 6.00 0.13 15.00 1.000 |
129 |
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OC8H7OOH 2 546.2 6.00 0.13 15.00 1.000 |
130 |
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131 |
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A1CH3CH3 2 546.2 6.00 0.13 15.00 1.000 |
132 |
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A1CH3CH2 2 546.2 6.00 0.13 15.00 1.000 |
133 |
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A1CH3CHO 2 546.2 6.00 0.13 15.00 1.000 |
134 |
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A1CHOCH2 2 546.2 6.00 0.13 15.00 1.000 |
135 |
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A1CHOCHO 2 546.2 6.00 0.13 15.00 1.000 |
136 |
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137 |
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! Napthalene |
138 |
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A2 2 630.4 6.18 0.00 16.50 1.000 |
139 |
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C9H8 2 630.4 6.18 0.00 16.50 1.000 |
140 |
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C9H7 2 630.4 6.18 0.00 16.50 1.000 |
141 |
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C9H6O 2 630.4 6.18 0.00 16.50 1.000 |
142 |
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A2O 2 630.4 6.18 0.00 16.50 1.000 |
143 |
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A2OH 2 630.4 6.18 0.00 16.50 1.000 |
144 |
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A2- 2 630.4 6.18 0.00 16.50 1.000 |
145 |
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A2* 2 630.4 6.18 0.00 16.50 1.000 |
146 |
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147 |
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! Acenaphthylene |
148 |
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A2CH2 2 693.1 6.47 0.00 18.00 1.000 |
149 |
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A2CH3 2 693.1 6.47 0.00 18.00 1.000 |
150 |
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A2CH2O 2 693.1 6.47 0.00 18.00 1.000 |
151 |
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A2CHO 2 693.1 6.47 0.00 18.00 1.000 |
152 |
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A2R5 2 693.1 6.47 0.00 18.00 1.000 |
153 |
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A2R5- 2 693.1 6.47 0.00 18.00 1.000 |
154 |
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A2C2HA 2 693.1 6.47 0.00 18.00 1.000 |
155 |
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A2C2HB 2 693.1 6.47 0.00 18.00 1.000 |
156 |
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A2C2HA* 2 693.1 6.47 0.00 18.00 1.000 |
157 |
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A2C2HB* 2 693.1 6.47 0.00 18.00 1.000 |
158 |
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A2C2H2A 2 693.1 6.47 0.00 18.00 1.000 |
159 |
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A2C2H2B 2 693.1 6.47 0.00 18.00 1.000 |
160 |
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A2R5C2H* 2 772.8 6.94 0.00 18.00 1.000 |
161 |
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A2R5C2H 2 772.8 6.94 0.00 18.00 1.000 |
162 |
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163 |
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! Phenanthrene |
164 |
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A3 2 772.0 6.96 0.00 38.80 1.000 |
165 |
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A3- 2 772.0 6.96 0.00 38.80 1.000 |
166 |
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A3* 2 772.0 6.96 0.00 38.80 1.000 |
167 |
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A2R5C2H2 2 772.0 6.96 0.00 38.80 1.000 |
168 |
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169 |
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! Acephenanthrylene |
170 |
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A3R5 2 837.5 7.28 0.00 0.00 0.000 |
171 |
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A3R5- 2 837.5 7.28 0.00 0.00 0.000 |
172 |
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173 |
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! Pyrene |
174 |
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A4 2 834.9 7.24 0.00 45.00 1.000 |
175 |
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A4- 2 834.9 7.24 0.00 45.00 1.000 |
176 |
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A4R5 2 834.9 7.24 0.00 45.00 1.000 |
177 |
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FLTN 2 834.9 7.24 0.00 45.00 1.000 |
178 |
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179 |
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! Biphenyl |
180 |
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P2 2 676.5 6.31 0.00 20.00 1.000 |
181 |
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P2- 2 676.5 6.31 0.00 20.00 1.000 |
182 |
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B2 2 676.5 6.31 0.00 20.00 1.000 |
183 |
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184 |
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185 |
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! Lawrence Livermore Heptane Mechanism |
186 |
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187 |
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CH3O2 2 481.800 3.626 0.000 0.000 1.000 |
188 |
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C2H5O 2 470.600 4.410 0.000 0.000 1.500 |
189 |
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C2H3CHO 2 428.800 4.958 2.900 0.000 1.000 |
190 |
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C3H5O 2 411.000 4.820 0.000 0.000 1.000 |
191 |
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C4H7 2 355.000 4.650 0.000 0.000 1.000 |
192 |
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C4H8 2 345.700 5.088 0.300 0.000 1.000 |
193 |
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N-C4H9 2 352.000 5.240 0.000 0.000 1.000 |
194 |
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C5H9 2 396.800 5.458 0.000 0.000 1.000 |
195 |
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C5H10 2 386.200 5.489 0.400 0.000 1.000 |
196 |
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N-C5H11 2 440.735 5.041 0.000 0.000 0.000 |
197 |
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C7H13 2 457.800 6.173 0.300 0.000 1.000 |
198 |
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C7H14 2 457.800 6.173 0.300 0.000 1.000 |
199 |
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C7H15 2 459.600 6.253 0.000 0.000 1.000 |
200 |
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N-C7H15 2 459.600 6.253 0.000 0.000 1.000 |
201 |
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N-C7H16 2 459.600 6.253 0.000 0.000 1.000 |
202 |
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C7H15O 2 561.000 6.317 1.700 0.000 1.000 |
203 |
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204 |
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C7H15O2 2 561.000 6.317 1.700 0.000 1.000 |
205 |
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C7H14OOH 2 600.600 7.229 1.800 0.000 1.000 |
206 |
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C7H15O4 2 600.600 7.229 0.000 0.000 1.000 |
207 |
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OC7H13OOH 2 581.300 6.506 2.000 0.000 1.000 |
208 |
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C7H14O 2 511.500 6.297 0.000 0.000 1.000 |
209 |
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|
210 |
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N-C6H14 2 427.400 5.946 0.000 0.000 1.000 |
211 |
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N-C6H13 2 422.500 5.870 0.000 0.000 1.000 |
212 |
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C6H13 2 422.500 5.870 0.000 0.000 1.000 |
213 |
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C6H13O 2 541.500 5.674 1.800 0.000 1.000 |
214 |
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C6H12 2 430.100 5.833 0.000 0.000 1.000 |
215 |
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C6H11 2 482.473 5.307 0.000 0.000 1.000 |
216 |
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217 |
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C6H9 2 430.100 5.833 0.000 0.000 1.000 |
218 |
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C6H10 2 430.100 5.833 0.000 0.000 1.000 |
219 |
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220 |
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221 |
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222 |
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! Estimated from FlameMaster |
223 |
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224 |
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I-C8H18 2 579.380 5.974 0.000 0.000 1.000 |
225 |
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C-C8H17 2 576.427 5.956 0.000 0.000 1.000 |
226 |
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Y-C7H15 2 533.860 5.700 0.000 0.000 1.000 |
227 |
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Y-C7H14 2 530.725 5.681 0.000 0.000 1.000 |
228 |
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X-C7H13 2 727.578 5.661 0.000 0.000 1.000 |
229 |
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T-C4H9 2 387.584 4.743 0.000 0.000 1.000 |
230 |
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T-C4H8 2 383/626 4.715 0.500 0.000 1.000 |
231 |
|
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T-C4H7 2 379.638 4.687 0.000 0.000 1.000 |
232 |
|
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I-C3H5CHO 2 436.632 5.078 0.000 0.000 1.000 |
233 |
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CH3COCH3 2 342.262 4.416 0.000 0.000 1.000 |
234 |
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D-C8H17O 2 622.445 6.225 2.000 0.000 1.000 |
235 |
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T-C4H9O 2 447.290 5.150 0.000 0.000 1.000 |
236 |
|
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T-C4H7O 2 440.239 5.103 0.000 0.000 1.000 |
237 |
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|
238 |
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N-C12H26 2 731.341 6.724 0.000 0.000 1.000 |
239 |
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C12H25 2 728.828 6.711 0.000 0.000 1.000 |
240 |
|
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C12H25O 2 768.011 6.914 0.000 0.000 1.000 |
241 |
|
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C12H24 2 726.309 6.698 0.000 0.000 1.000 |
242 |
|
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C12H23 2 723.783 6.685 0.000 0.000 1.000 |
243 |
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N-C10H21 2 656.145 6.322 0.000 0.000 1.000 |
244 |
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C10H20 2 653.426 6.307 0.000 0.000 1.000 |
245 |
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C10H19 2 650.698 6.292 0.000 0.000 1.000 |
246 |
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N-C9H19 2 617.533 6.107 0.000 0.000 1.000 |
247 |
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C9H18 2 614.691 6.091 0.000 0.000 1.000 |
248 |
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C9H17 2 611.840 6.075 0.000 0.000 1.000 |
249 |
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N-C8H17 2 577.086 5.876 0.000 0.000 1.000 |
250 |
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C8H16 2 574.101 5.859 0.000 0.000 1.000 |
251 |
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C8H15 2 571.105 5.842 0.000 0.000 1.000 |
252 |
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253 |
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C12H25O2 2 805.796 7.106 0.000 0.000 1.000 |
254 |
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C12H24OOH 2 805.796 7.106 0.000 0.000 1.000 |
255 |
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C12H24O 2 765.585 6.902 0.000 0.000 1.000 |
256 |
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C12H25O4 2 877.768 7.460 0.000 0.000 1.000 |
257 |
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C12H24O3 2 840.071 7.276 0.000 0.000 1.000 |
258 |
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C8H17O2 2 666.710 6.379 0.000 0.000 1.000 |
259 |
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C8H16OOH 2 666.710 6.379 0.000 0.000 1.000 |
260 |
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C8H16O 2 620.244 6.123 0.000 0.000 1.000 |
261 |
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C8H17O4 2 748.337 6.813 0.000 0.000 1.000 |
262 |
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C8H16O3 2 705.804 6.590 0.000 0.000 1.000 |
263 |
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264 |
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265 |
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! 1-15: Species Name |
266 |
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! 16-80: Molecular parameters |
267 |
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! molecule index: 0 = atom, 1= linear mol. 2 = nonlinear mol. |
268 |
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! L-J potential well depth, e/kb (K) |
269 |
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! L-J collision diameter, s, |
270 |
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! Dipole moment, f, Debye |
271 |
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! Polarizability, `, |
272 |
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! Rotational relaxation number, Zrot at 298K |
273 |
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! Comments |
274 |
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END |
275 |
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276 |
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H HE -9.66994265100 2.10026266000 -0.07705964500 0.00546112600 ! Middha et al, Proc. Comb. Inst., Vol. 29 |
277 |
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0.93003284006 0.08015000695 -0.00947327267 0.00063458775 |
278 |
|
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0.87637862374 0.10238278295 -0.01480299828 0.00098803605 |
279 |
|
|
1.06001553391 -0.05992751365 0.01026504945 -0.00073450868 |
280 |
|
|
H H2 -11.74984983000 3.15068443400 -0.25747189600 0.01589155500 ! Middha et al, Proc. Comb. Inst., Vol. 29 |
281 |
|
|
0.68564849197 0.15339038119 -0.01367350360 0.00032210353 |
282 |
|
|
0.67794933764 0.13747070299 -0.01105868963 0.00016576525 |
283 |
|
|
0.65119387990 0.08215979427 -0.00438944167 -0.00027358319 |
284 |
|
|
H2 HE -12.75127347000 3.42444798700 -0.28472577300 0.01593170100 ! Middha et al, Proc. Comb. Inst., Vol. 29 |
285 |
|
|
0.59534394712 0.20780905298 -0.02484767627 0.00100127755 |
286 |
|
|
0.67714740207 0.13579177260 -0.01142533631 0.00018885880 |
287 |
|
|
0.65191818266 0.08365135783 -0.00445010155 -0.00025986744 |
288 |
|
|
H AR -9.05107284400 1.61614185700 -0.00287779500 0.00130541500 ! AIChE 2002 |
289 |
|
|
0.68819287418 0.15342306998 -0.01769949486 0.00088795976 |
290 |
|
|
0.69683113086 0.17157988788 -0.02435683182 0.00136547873 |
291 |
|
|
0.67026727852 0.11433417790 -0.01504070012 0.00051875848 |
292 |
|
|
N H2 -11.06296595000 2.35003553100 -0.10371499000 0.00580309100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 |
293 |
|
|
1.31576376016 -0.13458345098 0.02492533153 -0.00119098283 |
294 |
|
|
6.99070003974 -2.59649971924 0.37720200602 -0.01788555212 |
295 |
|
|
1.28549476326 -0.20526851249 0.03796449261 -0.00230740895 |
296 |
|
|
N N2 -14.50976666000 3.27038987700 -0.22411274000 0.01070436600 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 |
297 |
|
|
1.28549476326 -0.20526851249 0.03796449261 -0.00230740895 |
298 |
|
|
1.31470940230 -0.12581573177 0.02093874922 -0.00091239288 |
299 |
|
|
1.18530004024 -0.00109904512 -0.00679031552 0.00082436382 |
300 |
|
|
H O2 -11.04103178000 2.40427694900 -0.10279690200 0.00532644300 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 |
301 |
|
|
1.29254489763 -0.18498887975 0.04271031056 -0.00260823132 |
302 |
|
|
1.99269990199 -0.27220069165 0.02059506743 0.00016444098 |
303 |
|
|
1.27566027457 -0.22786150854 0.04449949355 -0.00274619496 |
304 |
|
|
O O2 -14.60250025000 3.29049804400 -0.22351565500 0.01068641100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 |
305 |
|
|
1.29827044958 -0.17304622424 0.03635310801 -0.00206726443 |
306 |
|
|
9.96160341198 -3.95288550918 0.58275322682 -0.02828930035 |
307 |
|
|
1.26594984746 -0.24767207966 0.04946972829 -0.00300929402 |
308 |
|
|
H N2 -13.27028844000 3.51865269300 -0.29664901800 0.01643138100 ! Stallcop et al, J. Chem. Phys., 97, 3431 (1992) |
309 |
|
|
1.33864596568 -0.08545398502 0.00922905086 0.00004406488 |
310 |
|
|
-2.20299987672 1.59160087079 -0.25339378410 0.01364477086 |
311 |
|
|
1.27615648812 -0.22593374251 0.04641828877 -0.00310151225 |
312 |
|
|
H2 N2 -10.99943193000 2.20257995900 -0.08115516500 0.00440608700 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709 |
313 |
|
|
1.31648435027 -0.13202102692 0.02416204045 -0.00120258929 |
314 |
|
|
1.94229781522 -0.41910587564 0.06711915359 -0.00336850295 |
315 |
|
|
1.29072759648 -0.19301215992 0.03398993578 -0.00196835629 |
316 |
|
|
N2 N2 -16.51750614000 4.05271572500 -0.34593622800 0.01671006600 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709 |
317 |
|
|
1.35301607939 -0.05405097875 -0.00113356164 0.00059799157 |
318 |
|
|
3.61489786826 -1.08630677454 0.15481851859 -0.00723438967 |
319 |
|
|
1.25620046061 -0.26881554497 0.05577645068 -0.00340833729 |
320 |
|
|
H2 H2 -9.96095484000 2.05602189500 -0.06497689600 0.00413678100 ! Stallcop et al, J. Thermophys. Heat Tra., 12, 514 (1998) |
321 |
|
|
1.32208755845 -0.12074925804 0.02204710917 -0.00105955055 |
322 |
|
|
3.63140155962 -1.13979323643 0.16942078618 -0.00812678015 |
323 |
|
|
1.29811062932 -0.17814060954 0.02956707397 -0.00170200851 |
324 |
|
|
ENDDIFF |