Density functional: B98
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 | 1.72 | 0.44 | 1.48 |
2 | 2a | 2b | -1 | 1 | 6.56 | 2.17 | 1.84 | 2.50 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.39 | -1.62 | -1.28 |
4 | 3a | 3c | -1 | 1 | 5.25 | 1.98 | 0.84 | 1.73 |
5 | 3a | 3d | -1 | 1 | 13.03 | 0.32 | 0.09 | 0.36 |
6 | 4a | 4b | -1 | 1 | 0.93 | -1.29 | -1.64 | -1.30 |
7 | 5a | 5b | -1 | 1 | 0.74 | -1.35 | -1.73 | -1.43 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.32 | -1.01 | -0.48 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.67 | -1.17 | -0.76 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.64 | -1.19 | -0.80 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.02 | -0.01 | -0.05 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.17 | 0.15 | 0.09 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.06 | -0.13 | -0.10 |
14 | 9a | 9b | -1 | 1 | 0.95 | 0.64 | 0.75 | 0.73 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.86 | -2.10 | -1.79 |
MD | -0.04 | -0.43 | -0.07 | |||||
MAD | 0.97 | 0.98 | 0.99 | |||||
RMSD | 1.21 | 1.19 | 1.22 |