Density functional: MN12SX
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 | 3.34 | 3.27 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.47 | 3.49 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.81 | -0.80 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.97 | 2.87 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -2.26 | -2.27 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | 1.31 | 1.30 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | 1.20 | 1.18 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 2.40 | 2.36 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | 1.36 | 1.34 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | 1.51 | 1.49 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.20 | 0.19 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | -0.14 | -0.15 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.08 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | -1.21 | -1.20 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.48 | -1.48 |
| MD | 0.79 | 0.77 | |||||
| MAD | 1.58 | 1.57 | |||||
| RMSD | 1.91 | 1.88 | |||||