Density functional: MPW2PLYP
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 | 1.41 | 0.91 | 1.24 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.59 | 1.47 | 1.65 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.37 | -1.47 | -1.34 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.49 | 1.02 | 1.28 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.05 | -0.05 | 0.05 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.63 | -0.76 | -0.67 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.84 | -0.99 | -0.89 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.11 | -0.16 | -0.00 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.40 | -0.58 | -0.46 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.42 | -0.63 | -0.51 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.00 | -0.02 | -0.03 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.37 | 0.37 | 0.35 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.02 | -0.01 | -0.00 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.41 | 0.46 | 0.44 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.83 | -0.91 | -0.85 |
| MD | 0.06 | -0.09 | 0.02 | |||||
| MAD | 0.66 | 0.65 | 0.65 | |||||
| RMSD | 0.86 | 0.80 | 0.83 | |||||