Density functional: B3PW91
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 | 2.99 | 1.32 | 2.44 |
2 | 2a | 2b | -1 | 1 | 6.56 | 3.24 | 2.72 | 3.53 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.14 | -1.33 | -1.02 |
4 | 3a | 3c | -1 | 1 | 5.25 | 3.36 | 1.78 | 2.75 |
5 | 3a | 3d | -1 | 1 | 13.03 | 0.64 | 0.42 | 0.69 |
6 | 4a | 4b | -1 | 1 | 0.93 | -1.33 | -1.71 | -1.45 |
7 | 5a | 5b | -1 | 1 | 0.74 | -1.37 | -1.79 | -1.57 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.22 | -1.02 | -0.59 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.57 | -1.12 | -0.80 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.60 | -1.24 | -0.92 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.02 | -0.06 | -0.08 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.48 | 0.43 | 0.40 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.10 | -0.22 | -0.17 |
14 | 9a | 9b | -1 | 1 | 0.95 | 0.78 | 0.92 | 0.86 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.65 | -1.92 | -1.72 |
MD | 0.30 | -0.19 | 0.16 | |||||
MAD | 1.23 | 1.20 | 1.27 | |||||
RMSD | 1.64 | 1.39 | 1.59 |