Research Article
DFT Calculations for the HONO Elimination Process of CL-20 Conformers
Table 1
Some information of the reactions.
| Reaction | Energy barrier (kJ/mol) | △H (kJ/mol) | △G (kJ/mol) |
| R11 | 869.80 | 195.92 | 143.67 | R12 | 845.60 | 162.35 | 112.16 | R21 | 281.64 | 229.69 | 171.94 | R22 | 238.47 | 136.05 | 81.99 | R23 | 274.22 | 171.52 | 116.95 | R31 | 317.37 | 232.71 | 171.25 | R32 | 240.31 | 108.07 | 53.35 | R33 | 348.49 | 177.13 | 120.63 | R41 | 291.08 | 238.42 | 178.61 | R42 | 284.76 | 168.99 | 113.88 | R43 | 283.65 | 180.25 | 123.63 |
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