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 | 1 | 1a | 1b | -1 | 1 | 1 | 1.43 | -1.45 | -0.47 | 0.23 |
| 2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | -1.98 | -0.88 | 1.33 |
| 3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -1.26 | -0.13 | 0.49 |
| 4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -1.86 | -0.53 | 1.13 |
| 5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -3.72 | -0.56 | 0.60 |
| 6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.67 | -0.48 | 0.02 |
| 7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -1.95 | -0.75 | 0.84 |
| 8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -2.09 | -0.93 | 0.26 |
| 9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -2.78 | -0.72 | 0.96 |
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.88 | -0.78 | 0.20 |
| 11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.59 | -0.58 | 0.31 |
| 12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -1.86 | -0.74 | 0.62 |
| 13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.96 | 0.24 | 0.14 |
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -1.79 | -0.84 | 0.58 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.97 | 0.20 | 0.05 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -1.13 | -0.11 | 0.13 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -1.58 | -0.27 | 0.42 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -1.08 | -0.11 | 0.24 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -1.43 | -0.10 | 0.55 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -1.71 | -0.36 | 0.36 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -1.30 | -0.10 | 0.34 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -2.05 | -0.08 | 0.51 |
| 23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -2.73 | -0.10 | 0.69 |
| MD | -1.78 | -0.40 | 0.48 | |||||||
| MAD | 1.78 | 0.44 | 0.48 | |||||||
| RMSD | 1.88 | 0.52 | 0.58 | |||||||