Density functional: M062X
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1a | 1b | -1 | 1 | 4.30 | 1.43 | 1.44 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.93 | 1.93 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.50 | -0.50 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.56 | 1.56 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -1.19 | -1.20 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | 0.73 | 0.73 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | 0.38 | 0.38 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 1.01 | 1.02 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | 0.46 | 0.47 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | 0.75 | 0.76 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.18 | 0.17 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.06 | 0.06 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.11 | -0.11 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | -0.66 | -0.66 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.62 | -0.61 |
| MD | 0.36 | 0.36 | |||||
| MAD | 0.77 | 0.78 | |||||
| RMSD | 0.94 | 0.94 | |||||