Table 3.
H5O2+ | (H2O)4 | ΔEdist | ΔEint | ΔEele | ΔEXD | ΔEb |
---|---|---|---|---|---|---|
X-Pol optimization by iteratively updating MK charges | ||||||
M06 | M06 | 11.4 | −100.5 | −89.1 | 18.4 | −70.7 |
M06 | B3LYP | 11.4 | −99.0 | −87.7 | 18.4 | −69.3 |
M06 | HF | 11.3 | −103.3 | −92.0 | 18.4 | −73.6 |
MP2 | HF | 10.9 | −103.8 | −92.9 | 18.4 | −74.5 |
CCSD | M06 | 11.1 | −100.6 | −89.5 | 18.4 | −71.1 |
X-Pol optimization by iteratively updating MPA charges | ||||||
M06 | M06 | 11.5 | −99.0 | −87.5 | 18.4 | −69.1 |
M06 | B3LYP | 11.4 | −96.6 | −85.2 | 18.4 | −66.8 |
M06 | HF | 11.4 | −103.1 | −91.7 | 18.4 | −73.3 |
MP2 | HF | 11.1 | −103.7 | −92.7 | 18.4 | −74.3 |
CCSD | M06 | 11.2 | −99.2 | −88.0 | 18.4 | −69.6 |
X-Pol by variational optimization with MPA charges | ||||||
M06 | M06 | 10.7 | −101.7 | −91.0 | 18.4 | −72.6 |
M06 | B3LYP | 11.3 | −99.4 | −88.1 | 18.4 | −69.7 |
M06 | HF | 11.3 | −105.8 | −94.5 | 18.4 | −76.1 |
MP2 | HF | 12.3 | −106.7 | −94.4 | 18.4 | −76.0 |
CCSD | M06 | 18.5 | −102.4 | −83.9 | 18.4 | −65.5 |
Full wave function calculation without fragmentation | ||||||
CCSD(T)a | −69.7 |
Computed at CCSD(T)/MG3S//M062X/MG3S.