Density functional: OPBE
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 | 1 | 1a | 1b | -1 | 1 | 1 | 1.43 | -2.86 | -0.81 | 0.03 |
| 2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 2.17 | 5.05 | 9.24 |
| 3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -2.35 | -0.24 | 0.62 |
| 4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -2.20 | 0.70 | 3.54 |
| 5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -5.80 | -0.28 | 1.29 |
| 6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -2.86 | -0.62 | -0.04 |
| 7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -3.15 | -0.37 | 2.24 |
| 8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -4.20 | -1.56 | 0.05 |
| 9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -4.41 | -0.18 | 2.49 |
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -3.59 | -1.22 | 0.04 |
| 11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -2.99 | -0.85 | 0.29 |
| 12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -3.60 | -1.06 | 0.95 |
| 13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -3.65 | -0.93 | -0.97 |
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -3.65 | -1.22 | 0.91 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -3.49 | -0.99 | -1.09 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -2.97 | -0.94 | -0.59 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -4.15 | -0.82 | 0.54 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -2.93 | -0.80 | -0.27 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -3.60 | -0.44 | 0.97 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -5.04 | -1.72 | -0.27 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -4.00 | -1.33 | -0.61 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -5.38 | -0.97 | 0.06 |
| 23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -6.17 | -0.30 | 1.19 |
| MD | -3.52 | -0.52 | 0.90 | |||||||
| MAD | 3.70 | 1.02 | 1.23 | |||||||
| RMSD | 3.85 | 1.39 | 2.27 | |||||||