Density functional: MPW1B95
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 | 2.78 | 2.03 | 2.59 |
2 | 2a | 2b | -1 | 1 | 6.56 | 3.12 | 2.93 | 3.19 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.32 | -1.46 | -1.28 |
4 | 3a | 3c | -1 | 1 | 5.25 | 2.85 | 2.17 | 2.61 |
5 | 3a | 3d | -1 | 1 | 13.03 | -0.26 | -0.40 | -0.27 |
6 | 4a | 4b | -1 | 1 | 0.93 | -0.44 | -0.64 | -0.47 |
7 | 5a | 5b | -1 | 1 | 0.74 | -0.57 | -0.79 | -0.62 |
8 | 5a | 5c | -1 | 1 | 1.45 | 0.69 | 0.30 | 0.59 |
9 | 6a | 6b | -1 | 1 | -0.17 | 0.02 | -0.26 | -0.04 |
10 | 6a | 6c | -1 | 1 | -0.87 | 0.04 | -0.27 | -0.03 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.13 | 0.11 | 0.11 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.54 | 0.54 | 0.52 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.08 | -0.12 | -0.10 |
14 | 9a | 9b | -1 | 1 | 0.95 | 0.17 | 0.23 | 0.19 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.29 | -1.42 | -1.30 |
MD | 0.43 | 0.20 | 0.38 | |||||
MAD | 0.95 | 0.91 | 0.93 | |||||
RMSD | 1.42 | 1.25 | 1.38 |