Density functional: SCAN
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 | 1a | 1b | -1 | 1 | 4.30 | 4.06 | 3.92 | 3.95 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 5.47 | 5.43 | 5.49 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.04 | -1.03 | -1.03 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 4.26 | 4.10 | 4.13 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.17 | 1.15 | 1.16 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.91 | -1.91 | -1.93 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.90 | -1.91 | -1.93 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.77 | -0.80 | -0.83 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.78 | -0.78 | -0.81 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.85 | -0.86 | -0.89 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.06 | 0.05 | 0.05 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.57 | 0.56 | 0.55 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.04 | 0.02 | 0.02 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.77 | 0.79 | 0.78 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.45 | -2.44 | -2.47 |
| MD | 0.45 | 0.42 | 0.42 | |||||
| MAD | 1.74 | 1.72 | 1.74 | |||||
| RMSD | 2.35 | 2.31 | 2.34 | |||||