Density functional: mPWPW91
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | 1a | 1b | -1 | 1 | 4.30 | 3.43 | 2.04 | 3.00 |
2 | 2a | 2b | -1 | 1 | 6.56 | 4.72 | 4.38 | 5.05 |
3 | 3a | 3b | -1 | 1 | -5.44 | -0.73 | -0.97 | -0.61 |
4 | 3a | 3c | -1 | 1 | 5.25 | 4.09 | 2.82 | 3.63 |
5 | 3a | 3d | -1 | 1 | 13.03 | 1.37 | 1.11 | 1.43 |
6 | 4a | 4b | -1 | 1 | 0.93 | -2.43 | -2.78 | -2.52 |
7 | 5a | 5b | -1 | 1 | 0.74 | -2.32 | -2.71 | -2.48 |
8 | 5a | 5c | -1 | 1 | 1.45 | -1.20 | -1.92 | -1.51 |
9 | 6a | 6b | -1 | 1 | -0.17 | -1.21 | -1.70 | -1.40 |
10 | 6a | 6c | -1 | 1 | -0.87 | -1.34 | -1.90 | -1.61 |
11 | 6a | 6d | -1 | 1 | 2.85 | -0.26 | -0.31 | -0.35 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.40 | 0.37 | 0.31 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.04 | -0.13 | -0.10 |
14 | 9a | 9b | -1 | 1 | 0.95 | 1.34 | 1.46 | 1.43 |
15 | 10a | 10b | -1 | 1 | -0.45 | -2.27 | -2.50 | -2.29 |
MD | 0.24 | -0.18 | 0.13 | |||||
MAD | 1.81 | 1.81 | 1.85 | |||||
RMSD | 2.26 | 2.12 | 2.26 |