Table 1.
A | B | ΔEdist | ΔEint | ΔEba | ||||
---|---|---|---|---|---|---|---|---|
X-Pol optimization by iteratively updating MK charges | ||||||||
M06 | M06 | 1.4 | −9.1 | −7.8 | −8.4 | −7.0 | ||
M06 | B3LYP | 1.4 | −8.9 | −7.6 | −8.2 | −6.8 | ||
M06 | HF | 1.6 | −9.4 | −8.2 | −8.8 | −7.2 | ||
MP2 | HF | 1.2 | −8.8 | −7.8 | −8.3 | −7.1 | ||
CCSD | M06 | 1.0 | −8.7 | −7.7 | −8.2 | −7.2 | ||
X-Pol optimization by iteratively updating MPA charges | ||||||||
M06 | M06 | 1.5 | −9.6 | −8.7 | −9.2 | −7.7 | ||
M06 | B3LYP | 1.5 | −9.2 | −8.5 | −8.8 | −7.3 | ||
M06 | HF | 1.8 | −10.2 | −9.2 | −9.7 | −7.9 | ||
MP2 | HF | 1.3 | −9.5 | −8.4 | −9.0 | −7.7 | ||
CCSD | M06 | 1.1 | −9.1 | −8.3 | −8.7 | −7.6 | ||
Full wave function calculation without fragmentation | ||||||||
M06b | −6.9 | |||||||
CCSD(T)b | −6.6 |
For the purposes of this table, the multilevel X-Pol calculations of ΔEb are set equal to ΔEele, that is, they include the change in intramonomer energy and the electrostatic interaction energy but not the intermonomer exchange repulsion and dispersion terms
Computed using the MG3S basis set at the M062X/MG3S geometries.