Table 3.
Functional |
Model |
μSE |
σSE |
μUE |
σUE |
Max. |
|
Errors relative to standard MP2(FULL)∕6-31G* calculations. Avg. = 0.539 a.u. | |||||||
SVWN5 | Std. | −0.032 | 0.089 | 0.048 | 0.081 | −0.425 | CN |
SVWN5 | VE | −0.039 | 0.100 | 0.055 | 0.092 | −0.457 | CN |
PBE | Std. | −0.042 | 0.081 | 0.048 | 0.078 | −0.421 | CN |
PBE | VE | −0.050 | 0.094 | 0.057 | 0.090 | −0.483 | CN |
HCTH147 | Std. | −0.039 | 0.074 | 0.044 | 0.071 | −0.394 | CN |
HCTH147 | VE | −0.046 | 0.087 | 0.054 | 0.082 | −0.474 | CN |
τ-HCTH | Std. | −0.044 | 0.077 | 0.049 | 0.073 | −0.368 | CN |
τ-HCTH | VE | −0.045 | 0.083 | 0.054 | 0.077 | −0.469 | CN |
M06L | Std. | −0.018 | 0.054 | 0.029 | 0.049 | −0.275 | CN |
M06L | VE | −0.042 | 0.087 | 0.052 | 0.081 | −0.491 | CN |
Errors relative to standard PBE∕6-31G* calculations. Avg. = 0.496 a.u. | |||||||
PBE | VE | −0.007 | 0.019 | 0.012 | 0.016 | −0.076 | LiH |
PBE | VE0 | −0.005 | 0.024 | 0.015 | 0.019 | −0.076 | LiH |
PBE | VE1 | 0.120 | 0.571 | 0.373 | 0.449 | 1.847 | HOCl |