Table 2.
Functional |
Model |
μSE |
σSE |
μUE |
σUE |
Max. |
|
Errors relative to standard MP2(FULL)∕6-31G* calculations. Avg. = 112.745° | |||||||
SVWN5 | Std. | −0.009 | 0.863 | 0.531 | 0.681 | 3.143 | CH2 |
SVWN5 | VE | 0.013 | 0.967 | 0.636 | 0.729 | 3.832 | CH2 |
PBE | Std. | −0.199 | 0.642 | 0.416 | 0.528 | −2.146 | PH3 |
PBE | VE | −0.205 | 0.821 | 0.554 | 0.640 | 2.596 | CH2 |
HCTH147 | Std. | −0.161 | 0.624 | 0.402 | 0.503 | 2.460 | CH2 |
HCTH147 | VE | −0.201 | 0.809 | 0.567 | 0.611 | −2.399 | NH2 |
τ-HCTH | Std. | −0.170 | 0.639 | 0.436 | 0.497 | −1.997 | NH2 |
τ-HCTH | VE | −0.236 | 0.764 | 0.536 | 0.593 | −2.591 | NH2 |
M06L | Std. | −0.188 | 0.520 | 0.385 | 0.396 | −1.706 | PH3 |
M06L | VE | −0.321 | 0.943 | 0.670 | 0.737 | −2.899 | PH3 |
Errors relative to standard PBE∕6-31G* calculations. Avg. = 112.5° | |||||||
PBE | VE | −0.006 | 0.340 | 0.177 | 0.290 | 2.229 | CH4S |
PBE | VE0 | −0.629 | 1.152 | 0.858 | 0.993 | −3.940 | CH4O |
PBE | VE1 | 0.785 | 16.155 | 10.666 | 12.159 | 78.425 | HOCl |