Density functional: mPW1PW91
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 | 2.93 | 1.76 | 2.52 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.12 | 2.80 | 3.35 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.14 | -1.30 | -1.04 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.27 | 2.17 | 2.81 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.53 | 0.33 | 0.55 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.03 | -1.31 | -1.11 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.10 | -1.42 | -1.23 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.08 | -0.51 | -0.18 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.38 | -0.78 | -0.53 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.39 | -0.85 | -0.61 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.09 | 0.05 | 0.02 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.50 | 0.47 | 0.43 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.09 | -0.17 | -0.14 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.54 | 0.65 | 0.61 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.57 | -1.75 | -1.60 |
| MD | 0.36 | 0.01 | 0.26 | |||||
| MAD | 1.12 | 1.09 | 1.12 | |||||
| RMSD | 1.55 | 1.33 | 1.49 | |||||