Density functional: B3LYP
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 | 2.16 | 0.78 | 1.69 |
2 | 2a | 2b | -1 | 1 | 6.56 | 2.40 | 2.01 | 2.71 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.72 | -1.92 | -1.60 |
4 | 3a | 3c | -1 | 1 | 5.25 | 2.30 | 1.00 | 1.79 |
5 | 3a | 3d | -1 | 1 | 13.03 | -0.14 | -0.36 | -0.08 |
6 | 4a | 4b | -1 | 1 | 0.93 | -1.47 | -1.81 | -1.59 |
7 | 5a | 5b | -1 | 1 | 0.74 | -1.64 | -2.01 | -1.82 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.67 | -1.37 | -1.02 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.78 | -1.26 | -1.00 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.81 | -1.35 | -1.12 |
11 | 6a | 6d | -1 | 1 | 2.85 | -0.10 | -0.15 | -0.19 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.20 | 0.16 | 0.11 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.01 | -0.10 | -0.07 |
14 | 9a | 9b | -1 | 1 | 0.95 | 1.16 | 1.28 | 1.24 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.37 | -1.59 | -1.42 |
MD | -0.03 | -0.44 | -0.16 | |||||
MAD | 1.13 | 1.14 | 1.16 | |||||
RMSD | 1.38 | 1.32 | 1.38 |