Table 1.
Functional |
Model |
μSE |
σSE |
μUE |
σUE |
Max. |
|
Errors relative to standard MP2(FULL)∕6-31G* calculations. Avg. = 1.312 Å | |||||||
SVWN5 | Std. | 0.006 | 0.022 | 0.017 | 0.016 | −0.162 | Na2 |
SVWN5 | VE | 0.006 | 0.022 | 0.017 | 0.016 | −0.159 | Na2 |
PBE | Std. | 0.010 | 0.013 | 0.013 | 0.009 | −0.080 | Na2 |
PBE | VE | 0.012 | 0.013 | 0.015 | 0.009 | −0.071 | Na2 |
HCTH147 | Std. | 0.005 | 0.010 | 0.009 | 0.007 | 0.044 | CN |
HCTH147 | VE | 0.006 | 0.010 | 0.010 | 0.007 | 0.046 | CN |
τ-HCTH | Std. | 0.003 | 0.010 | 0.008 | 0.007 | 0.042 | CN |
τ-HCTH | VE | 0.007 | 0.011 | 0.011 | 0.008 | 0.048 | Na2 |
M06L | Std. | −0.002 | 0.010 | 0.007 | 0.008 | −0.047 | Li2 |
M06L | VE | 0.010 | 0.021 | 0.018 | 0.014 | 0.105 | Li2 |
Errors relative to standard PBE∕6-31G* calculations. Avg. = 1.322 Å | |||||||
PBE | VE | 0.002 | 0.002 | 0.002 | 0.001 | 0.009 | Na2 |
PBE | VE0 | −0.013 | 0.014 | 0.014 | 0.013 | −0.078 | C2H6 |
PBE | VE1 | −0.473 | 0.199 | 0.473 | 0.199 | −1.339 | Na2 |