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