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 | 1a | 1b | -1 | 1 | 4.30 | 5.20 | 5.16 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 6.00 | 6.02 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.91 | -0.90 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 4.90 | 4.84 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -2.53 | -2.55 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | 1.02 | 1.02 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | 1.01 | 1.00 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 2.37 | 2.34 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | 1.36 | 1.35 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | 1.48 | 1.47 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.27 | 0.26 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | -0.21 | -0.22 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.04 | -0.04 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | -1.74 | -1.73 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -3.05 | -3.05 |
| MD | 1.01 | 1.00 | |||||
| MAD | 2.14 | 2.13 | |||||
| RMSD | 2.81 | 2.80 | |||||