Density functional: OLYP
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 | -2.71 | -0.73 | 0.00 |
| 2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | -1.74 | 1.25 | 5.61 |
| 3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -2.22 | -0.20 | 0.55 |
| 4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -3.48 | -0.48 | 2.25 |
| 5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -5.76 | -0.56 | 0.73 |
| 6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -2.74 | -0.63 | -0.15 |
| 7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -4.08 | -1.17 | 1.32 |
| 8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -4.20 | -1.53 | -0.08 |
| 9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -5.44 | -1.17 | 1.30 |
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -3.50 | -1.16 | -0.05 |
| 11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -2.91 | -0.80 | 0.20 |
| 12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -3.89 | -1.24 | 0.59 |
| 13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -2.79 | -0.17 | -0.18 |
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -4.17 | -1.60 | 0.37 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -2.81 | -0.42 | -0.48 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -2.58 | -0.66 | -0.37 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -4.51 | -1.13 | 0.17 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -2.48 | -0.43 | 0.05 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -3.84 | -0.63 | 0.72 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -5.33 | -1.96 | -0.58 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -3.76 | -1.14 | -0.50 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -5.35 | -1.03 | -0.10 |
| 23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -6.58 | -0.81 | 0.56 |
| MD | -3.78 | -0.80 | 0.52 | |||||||
| MAD | 3.78 | 0.91 | 0.74 | |||||||
| RMSD | 3.97 | 1.01 | 1.37 | |||||||