Density functional: mPWPW91
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 | 1 | 1a | 1b | -1 | 1 | 1 | 1.43 | -1.12 | -0.12 | 0.63 |
| 2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 3.53 | 4.66 | 7.14 |
| 3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.83 | 0.30 | 0.99 |
| 4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | 0.60 | 1.98 | 3.82 |
| 5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -3.12 | 0.11 | 1.31 |
| 6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.43 | -0.19 | 0.30 |
| 7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | 0.10 | 1.37 | 3.11 |
| 8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.36 | -0.15 | 1.12 |
| 9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -0.77 | 1.37 | 3.17 |
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.41 | -0.27 | 0.77 |
| 11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.13 | -0.10 | 0.87 |
| 12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.88 | 0.29 | 1.79 |
| 13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.86 | 0.39 | 0.17 |
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.52 | 0.47 | 2.04 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -1.04 | 0.16 | -0.07 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -1.00 | 0.03 | 0.24 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.45 | 0.92 | 1.55 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.86 | 0.16 | 0.46 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | 0.02 | 1.40 | 2.00 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -1.28 | 0.13 | 0.78 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -1.00 | 0.22 | 0.63 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.50 | 0.52 | 1.03 |
| 23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.77 | 0.91 | 1.61 |
| MD | -0.79 | 0.63 | 1.54 | |||||||
| MAD | 1.16 | 0.71 | 1.55 | |||||||
| RMSD | 1.40 | 1.22 | 2.18 | |||||||