Table 2.
A | B | ΔEdist | ΔEint | ΔEele | ΔEXDa | ΔEb | ||||
---|---|---|---|---|---|---|---|---|---|---|
X-Pol by variational optimization with MPA charges | ||||||||||
M06 | M06 | 2.8 | −10.1 | −13.5 | −11.8 | −9.0 | 2.0 | −7.0 | ||
M06 | B3LYP | 2.6 | −9.7 | −13.0 | −11.3 | −8.7 | 2.0 | −6.7 | ||
M06 | HF | 3.1 | −10.7 | −14.2 | −12.5 | −9.4 | 2.0 | −7.4 | ||
MP2 | HF | 4.3 | −11.5 | −13.1 | −12.3 | −8.0 | 2.0 | −6.0 | ||
CCSD | M06 | 3.8 | −11.0 | −12.6 | −11.8 | −8.0 | 2.0 | −6.0 | ||
Full wave function calculation without fragmentation | ||||||||||
M06a | −6.9 | |||||||||
CCSD(T)b | −6.6 |
The exchange-dispersion energy is estimated using the Buckingham terms with the parameters AOO =1.5221×105 kcal/mol, BOO = 3.754 Å−1, and COO = 756.3 Å6 kcal/mol for oxygen, and ACC = 2.50178 ×106 kcal/mol, BCC = 4.384 Å−1, and CCC = 1533.1 Å6 kcal/mol for carbon.
Computed at CCSD(T)/MG3S//M062X/MG3S.