Density functional: B1B95
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 | 2.69 | 1.44 | 2.35 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.10 | 2.78 | 3.32 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.25 | -1.49 | -1.17 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.80 | 1.68 | 2.41 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.02 | -0.21 | 0.04 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.76 | -1.10 | -0.82 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.82 | -1.19 | -0.93 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.43 | -0.24 | 0.22 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.19 | -0.67 | -0.31 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.18 | -0.70 | -0.35 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.06 | 0.02 | -0.01 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.53 | 0.52 | 0.47 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.10 | -0.17 | -0.14 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.48 | 0.59 | 0.54 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.33 | -1.55 | -1.33 |
| MD | 0.37 | -0.02 | 0.29 | |||||
| MAD | 0.98 | 0.96 | 0.96 | |||||
| RMSD | 1.42 | 1.20 | 1.36 | |||||