Table 2.

Relative energies of all species (in kcal/mol) in the CH₃SH + OH reaction calculated on different computational levels.

Species	MP2 + ZPE		PMP2		M062X + ZPE		CCSD(T)		B3LYP + ZPE
	aug-cc-pVTZ	6–311 +  + g(3df,3pd)	aug-cc-pVTZ	6–311 +  + g(3df,3pd)	aug-cc-pVTZ	6–311 +  + g(3df,3pd)	aug-cc-pV(T + d )Z	6–311 +  + g(3df,3pd)	6–311 +  + g(3df,3pd)
R	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00
CR1	− 2.37	− 2.33	− 7.86	− 3.42	− 4.71	− 4.84	− 4.47	− 3.39	− 8.47
CR2	− 3.24	− 3.22	− 4.67	− 3.71	− 2.78	− 3.47	− 4.48	0.97	− 2.46
CR3	− 0.60	− 0.57	− 0.99	− 0.85	− 0.45	− 0.54	− 1.05	− 1.09	− 0.15
TS1	1.09	1.32	− 0.44	3.22	− 1.26	− 1.23	− 1.74	− 1.55	− 5.44
TS2	3.74	3.48	3.42	3.94	1.10	0.99	2.15	1.88	− 1.19
TS3	8.22	8.47	4.23	7.87	8.23	7.83	7.37	8.79	5.51
TS4	11.66	12.18	11.68	15.25	14.96	14.49	16.72	17.68	−
TS5	16.71	16.90	13.01	16.09	16.97	16.01	16.00	17.50	−
TS6	33.30	34.69	24.20	34.18	26.95	27.46	26.14	50.54	21.74
TS7	10.98	10.78	9.64	18.82	−	−	11.08	12.12	3.17
TS8	29.25	30.51	21.64	31.17	24.79	25.50	26.12	27.62	19.11
TS9	− 10.58	− 11.25	− 11.78	− 8.10	−	− 10.81	− 7.31	− 8.34	− 12.95
TS10	19.48	18.60	15.67	23.00	19.34	19.12	21.74	20.93	19.27
CP1	− 38.71	− 38.92	− 42.14	− 3.42	− 35.72	− 35.77	− 37.22	− 37.84	− 33.75
CP2	− 27.85	− 29.13	− 28.93	− 29.97	− 24.12	− 24.72	− 25.12	− 26.06	− 24.96
CP3	1.79	1.90	2.58	7.26	2.71	−	4.69	5.46	3.16
CP4	8.56	9.05	11.30	308.30	−	14.38	17.20	18.45	17.87
CP5	− 19.50	− 21.15	− 22.85	− 22.75	− 18.62	− 18.50	− 19.54	− 20.28	−
CP6	− 22.04	− 24.42	− 25.72	− 28.32	− 22.65	− 24.50	− 25.51	− 24.29	− 28.38
CP7	− 16.17	− 17.26	− 15.84	− 17.91	− 13.53	− 14.08	− 13.04	− 14.21	− 15.65
P1(CH3S + H2O)	− 35.77	− 35.87	− 37.39	− 36.30	− 31.19	− 30.76	− 32.58	− 33.08	− 31.88
P2(CH2SH + H2O)	− 25.84	− 27.28	− 25.24	− 25.09	− 22.26	− 22.61	− 21.43	− 22.28	− 24.36
P3(CH3 + HSOH)	2.91	3.04	4.41	5.98	4.49	4.41	6.50	7.34	3.28
P4(CH3OSH + H)	8.54	9.02	11.56	11.98	13.97	13.55	17.57	18.76	28.31
P5(CH3OH + SH)	− 20.02	− 20.56	− 21.90	− 21.76	− 18.06	− 17.87	− 18.58	− 19.60	− 18.37
P6(CH4 + HSO)	− 21.04	− 23.44	− 23.81	− 22.94	− 22.01	− 23.75	− 23.75	− 22.53	− 28.59
P7(CH2OH + H2S)	− 14.23	− 15.33	− 11.67	− 13.13	− 12.74	− 13.16	− 10.32	− 11.46	− 14.94
P8(CH2S + H + H2O)	11.43	10.57	18.38	17.40	20.54	20.37	24.69	23.58	20.77