Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO/ClOX Isomers (X = H, O, and Cl) Using DFT and CCSD(T) Methods

Table 7

Enthalpies of formation of ClClO (in kcal/mol) obtained from reactions (3) and (9)–(14) using the indicated method and the aug-cc-pV6Z basis set. The average value of those obtained for all the reactions and the standard deviation are shown in the table.

Method	(9)	(10)	(11)	(12)	(13)	(14)	(15)	Average	Standard deviation
PW91	3.81	22.91	21.60	11.03	39.39	28.82	28.26	22.26	11.83
TPSS	19.58	25.92	27.70	22.28	35.83	30.41	29.15	27.27	5.36
B3LYP	32.71	31.81	35.38	29.72	38.06	32.40	31.80	33.12	2.74
PBE0	28.23	31.86	32.03	29.43	35.83	33.23	32.60	31.89	2.49
M06	27.00	30.26	28.96	29.68	30.92	31.64	31.50	29.99	1.64
M06-2X/a6	34.26	36.27	35.06	35.46	35.87	36.26	36.45	35.66	0.79
M06-2X/Q	36.72	38.38	36.71	37.15	36.70	37.14	35.88	36.95	0.76
BMK	32.46	36.25	34.23	35.25	36.01	37.02	34.53	35.11	1.52
B2PLYP	31.23	31.82	32.42	29.58	33.62	30.78	31.72	31.60	1.27
CCSD(T)	32.01	31.90	3.97	32.17	31.94	32.13	32.46	32.08	0.19