Density functional: BLYP
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 | 1.26 | 0.22 | 0.93 |
2 | 2a | 2b | -1 | 1 | 6.56 | 0.65 | 0.39 | 0.90 |
3 | 3a | 3b | -1 | 1 | -5.44 | -2.30 | -2.48 | -2.21 |
4 | 3a | 3c | -1 | 1 | 5.25 | 1.06 | 0.09 | 0.69 |
5 | 3a | 3d | -1 | 1 | 13.03 | -0.92 | -1.11 | -0.87 |
6 | 4a | 4b | -1 | 1 | 0.93 | -0.20 | -0.46 | -0.27 |
7 | 5a | 5b | -1 | 1 | 0.74 | -0.56 | -0.85 | -0.68 |
8 | 5a | 5c | -1 | 1 | 1.45 | 0.38 | -0.16 | 0.14 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.02 | -0.39 | -0.17 |
10 | 6a | 6c | -1 | 1 | -0.87 | 0.10 | -0.31 | -0.11 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.29 | 0.26 | 0.22 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.07 | 0.05 | 0.00 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.03 | -0.09 | -0.07 |
14 | 9a | 9b | -1 | 1 | 0.95 | 0.64 | 0.73 | 0.71 |
15 | 10a | 10b | -1 | 1 | -0.45 | -0.53 | -0.69 | -0.54 |
MD | -0.01 | -0.32 | -0.09 | |||||
MAD | 0.60 | 0.55 | 0.57 | |||||
RMSD | 0.84 | 0.81 | 0.79 |