Density functional: O3LYP
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 | -1.21 | -0.29 | 0.81 |
| 2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 2.93 | 3.97 | 7.51 |
| 3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.92 | 0.12 | 1.20 |
| 4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.12 | 1.16 | 3.89 |
| 5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -3.29 | -0.32 | 1.74 |
| 6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.42 | -0.28 | 0.47 |
| 7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -0.60 | 0.56 | 3.13 |
| 8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.66 | -0.54 | 1.30 |
| 9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -1.50 | 0.48 | 3.18 |
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.57 | -0.52 | 1.00 |
| 11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.27 | -0.32 | 1.09 |
| 12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -1.23 | -0.15 | 2.04 |
| 13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.59 | 0.56 | 0.24 |
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.98 | -0.07 | 2.19 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.71 | 0.38 | 0.07 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.96 | -0.02 | 0.25 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.59 | 0.68 | 1.31 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.77 | 0.17 | 0.53 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -0.22 | 1.04 | 1.69 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -1.03 | 0.27 | 0.94 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -1.03 | 0.09 | 0.55 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.46 | 0.39 | 0.94 |
| 23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.65 | 0.82 | 1.55 |
| MD | -0.95 | 0.36 | 1.64 | |||||||
| MAD | 1.20 | 0.57 | 1.64 | |||||||
| RMSD | 1.41 | 0.97 | 2.28 | |||||||