Table 3.

Thermodynamic parameters of all species (in kcal/mol) in the CH₃SH reaction computed at the UCCSD(T)/aug-cc-pV(T + d)Z (total energies) + UMP2/aug-cc-pVTZ (thermodynamic corrections) level.

Species	∆Eº	∆Hº	∆Gº	T∆Sº
R	0.00	0.00	0.00	0.00
CR1	− 1.67	− 2.27	6.97	− 9.23
CR2	− 2.76	− 3.36	3.26	− 6.62
CR3	0.42	− 0.17	3.52	− 3.69
TS1	− 1.85	− 2.45	5.63	− 8.07
TS2	− 3.39	− 3.99	4.51	− 8.50
TS3	8.30	7.71	16.71	− 9.00
TS4	15.43	14.84	24.21	− 9.37
TS5	16.80	16.21	25.58	− 9.37
TS6	27.48	26.89	35.14	− 8.25
TS7	8.96	8.36	16.23	− 7.87
TS8	27.07	26.48	34.91	− 8.43
TS9	− 8.48	− 9.07	− 0.66	− 8.41
TS10	19.69	19.09	25.15	− 6.05
CP1	− 33.44	− 34.04	− 27.85	− 6.18
CP2	− 23.64	− 24.24	− 18.70	− 5.54
CP3	5.23	4.64	8.49	− 3.85
CP4	16.28	15.69	21.74	− 6.06
CP5	− 15.42	− 16.01	− 12.37	− 3.64
CP6	− 23.00	− 23.60	− 18.34	− 5.25
CP7	− 12.37	− 12.96	− 8.30	− 4.66
P1(CH3S + H2O)	− 31.12	− 31.12	− 32.03	0.92
P2(CH2SH + H2O)	− 22.09	− 22.09	− 23.90	1.81
P3(CH3 + HSOH)	5.22	5.22	3.64	1.58
P4(CH3OSH + H)	15.74	15.74	18.30	− 2.56
P5(CH3OH + SH)	− 16.98	− 16.98	− 16.93	− 0.05
P6(CH4 + HSO)	− 23.09	− 23.09	− 24.24	1.15
P7(CH2OH + H2S)	− 11.50	− 11.50	− 12.91	1.41
P8(CH2S + H + H2O)	19.76	20.35	12.21	8.14