Density functional: B97-2
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 | 1.85 | 0.21 | 1.87 |
2 | 2a | 2b | -1 | 1 | 6.56 | 2.10 | 1.68 | 2.94 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.46 | -1.77 | -1.22 |
4 | 3a | 3c | -1 | 1 | 5.25 | 2.09 | 0.62 | 2.17 |
5 | 3a | 3d | -1 | 1 | 13.03 | 0.48 | 0.17 | 0.64 |
6 | 4a | 4b | -1 | 1 | 0.93 | -1.27 | -1.72 | -1.20 |
7 | 5a | 5b | -1 | 1 | 0.74 | -1.25 | -1.74 | -1.31 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.10 | -0.99 | -0.23 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.60 | -1.24 | -0.70 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.62 | -1.32 | -0.85 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.03 | -0.01 | -0.11 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.50 | 0.48 | 0.34 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.10 | -0.19 | -0.14 |
14 | 9a | 9b | -1 | 1 | 0.95 | 1.04 | 1.18 | 1.26 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.29 | -1.59 | -0.98 |
MD | 0.09 | -0.42 | 0.16 | |||||
MAD | 0.99 | 0.99 | 1.06 | |||||
RMSD | 1.20 | 1.18 | 1.31 |