Density functional: B3PW91
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 | -1.59 | -0.47 | 0.25 |
| 2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 0.74 | 1.96 | 4.11 |
| 3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -1.38 | -0.13 | 0.54 |
| 4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.94 | 0.53 | 2.20 |
| 5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -3.80 | -0.20 | 1.08 |
| 6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.81 | -0.45 | 0.08 |
| 7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -1.28 | 0.04 | 1.62 |
| 8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -2.06 | -0.76 | 0.44 |
| 9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -2.03 | 0.27 | 1.96 |
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.95 | -0.69 | 0.30 |
| 11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.66 | -0.51 | 0.41 |
| 12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -1.65 | -0.38 | 0.99 |
| 13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -1.66 | -0.29 | -0.51 |
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -1.38 | -0.31 | 1.10 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -1.55 | -0.21 | -0.47 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -1.47 | -0.29 | -0.10 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -1.35 | 0.14 | 0.73 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -1.47 | -0.41 | -0.06 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -1.31 | 0.19 | 0.76 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -1.50 | 0.03 | 0.65 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -1.50 | -0.12 | 0.26 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -2.08 | 0.20 | 0.64 |
| 23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -2.44 | 0.59 | 1.19 |
| MD | -1.62 | -0.06 | 0.79 | |||||||
| MAD | 1.68 | 0.40 | 0.89 | |||||||
| RMSD | 1.78 | 0.55 | 1.26 | |||||||