. 2015 Nov 6;5:16307. doi: 10.1038/srep16307

Table 1. SAPT-DFT energy decomposition (kJ/mol) of CO…H₂O, (CO)₂, and CO…Bz with the asymptotically corrected PBE0 functional and the aVTZ basis set on the MP2/aVTZ optimized geometries.

Complex	E_es	E_ind^*	E_disp^*	E_exch^*	δH_HF	E_tot	E_CCSD(T)/CBS
OC-HOH	−10.90	−2.22	−5.80	13.13	−1.39	−7.18	−7.55
CO-HOH	−4.71	−1.09	−3.95	6.51	−0.52	−3.75	−4.12
C≡O\|OH₂	−4.87	−0.72	−4.11	6.04	−0.31	−3.96	−4.05
OCdCO	−1.49	−0.10	−2.55	2.79	−0.22	−1.57	−1.57
COdOC	−0.97	−0.02	−2.59	2.34	−0.08	−1.31	−1.44
OCpCO	−1.47	−0.09	−2.39	2.54	−0.13	−1.54	−1.56
OCpOC	−1.10	−0.05	−2.48	2.44	−0.10	−1.29	−1.21
CO-OC	0.07	−0.02	−1.84	1.53	−0.04	−0.30	−0.42
CO-CO	0.36	−0.03	−1.34	1.00	−0.04	−0.05	−0.21
S1-Bz	−5.63	−0.43	−12.52	13.18	−1.51	−6.91	−7.06
S2-Bz	−5.53	−0.42	−12.24	12.57	−1.43	−6.95	−7.04
T\|OC-Bz	−1.71	−0.38	−10.94	10.93	−1.24	−3.34	−3.24
T\|CO-Bz	−1.01	−0.03	−8.47	7.83	−0.65	−2.44	−2.98
PhH-CO	−2.80	−0.26	−3.19	5.07	−0.35	−2.26	−2.43
PhH-OC	−1.84	−0.11	−3.48	4.08	−0.24	−1.58	−1.89

Table 1. SAPT-DFT energy decomposition (kJ/mol) of CO…H2O, (CO)2, and CO…Bz with the asymptotically corrected PBE0 functional and the aVTZ basis set on the MP2/aVTZ optimized geometries.