Density functional: PBE1KCIS
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 | -0.68 | 0.14 | 0.81 |
| 2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 2.12 | 3.03 | 6.09 |
| 3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.47 | 0.38 | 1.08 |
| 4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.02 | 1.05 | 3.24 |
| 5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -2.43 | 0.11 | 1.23 |
| 6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -0.89 | 0.08 | 0.50 |
| 7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -0.26 | 0.72 | 2.77 |
| 8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.00 | -0.07 | 1.28 |
| 9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -0.93 | 0.69 | 2.78 |
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.00 | -0.14 | 0.94 |
| 11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -0.78 | -0.01 | 0.99 |
| 12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.72 | 0.15 | 1.84 |
| 13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.43 | 0.58 | 0.24 |
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.47 | 0.31 | 2.03 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.43 | 0.53 | 0.19 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.52 | 0.31 | 0.42 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.44 | 0.72 | 1.10 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.44 | 0.36 | 0.58 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -0.26 | 0.85 | 1.28 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.80 | 0.36 | 0.80 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.61 | 0.37 | 0.64 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.11 | 0.56 | 0.80 |
| 23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.49 | 0.73 | 1.06 |
| MD | -0.61 | 0.51 | 1.42 | |||||||
| MAD | 0.80 | 0.53 | 1.42 | |||||||
| RMSD | 0.97 | 0.80 | 1.91 | |||||||