Density functional: MN12L
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 0.19 | -2.02 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 1.37 | -1.02 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 1.94 | 0.23 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | -0.11 | -1.10 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 1.54 | -0.22 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -1.54 | -1.49 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | -1.81 | -5.25 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.68 | -0.59 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 0.03 | -0.54 |
| 10 | 2p | aa | -1 | 1 | 3.96 | -2.07 | -3.07 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.16 | 0.14 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.33 | 0.25 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.25 | -0.32 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | -1.32 | -1.84 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.59 | 0.35 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | 0.65 | 0.91 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.49 | -0.26 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.80 | -0.39 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.67 | -0.14 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | -0.23 | -0.97 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.24 | 0.38 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.59 | -0.59 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.46 | 0.53 |
| MD | -0.18 | -0.74 | |||||
| MAD | 0.83 | 0.98 | |||||
| RMSD | 1.05 | 1.51 | |||||