Density functional: BPBE
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 | 3.31 | 1.12 | 2.63 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 4.41 | 3.72 | 4.75 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.63 | -0.87 | -0.49 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.97 | 1.91 | 3.21 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.61 | 1.34 | 1.66 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.39 | -2.88 | -2.54 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.24 | -2.77 | -2.48 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.11 | -2.13 | -1.57 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.19 | -1.90 | -1.47 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.30 | -2.13 | -1.68 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.24 | -0.34 | -0.36 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.42 | 0.35 | 0.31 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.09 | -0.25 | -0.18 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.44 | 1.62 | 1.53 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.16 | -2.51 | -2.25 |
| MD | 0.25 | -0.38 | 0.07 | |||||
| MAD | 1.77 | 1.72 | 1.81 | |||||
| RMSD | 2.18 | 1.99 | 2.17 | |||||