Density functional: B2PLYP
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 | 1.33 | 0.61 | 1.09 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.55 | 1.38 | 1.69 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.26 | -1.39 | -1.21 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.43 | 0.78 | 1.17 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.29 | 0.15 | 0.30 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.80 | -0.98 | -0.85 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.96 | -1.16 | -1.04 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.02 | -0.39 | -0.17 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.53 | -0.78 | -0.62 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.57 | -0.85 | -0.69 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.07 | -0.09 | -0.11 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.40 | 0.39 | 0.36 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.01 | -0.03 | -0.02 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.55 | 0.62 | 0.59 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.84 | -0.96 | -0.85 |
| MD | 0.03 | -0.18 | -0.02 | |||||
| MAD | 0.71 | 0.70 | 0.72 | |||||
| RMSD | 0.87 | 0.82 | 0.85 | |||||