Density functional: N12SX
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 | 3.88 | 3.59 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 4.33 | 4.43 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -2.18 | -2.12 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 4.47 | 4.11 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -1.23 | -1.24 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.36 | -1.41 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.72 | -1.80 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.31 | -0.47 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.55 | -0.63 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.60 | -0.72 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.03 | -0.07 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.65 | 0.61 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.10 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | -0.04 | -0.01 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.60 | -2.63 |
| MD | 0.18 | 0.10 | |||||
| MAD | 1.60 | 1.60 | |||||
| RMSD | 2.20 | 2.15 | |||||