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 | 1a | 1b | -1 | 1 | 4.30 | 2.94 | 1.74 | 2.69 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.30 | 2.99 | 3.56 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.35 | -1.57 | -1.26 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.33 | 2.26 | 3.05 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -0.29 | -0.51 | -0.27 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.15 | -1.48 | -1.18 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.20 | -1.56 | -1.28 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.04 | -0.69 | -0.19 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.42 | -0.88 | -0.50 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.48 | -1.00 | -0.62 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.02 | -0.05 | -0.08 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.52 | 0.50 | 0.45 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.02 | -0.09 | -0.05 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.54 | 0.64 | 0.62 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.69 | -1.92 | -1.64 |
| MD | 0.26 | -0.11 | 0.22 | |||||
| MAD | 1.15 | 1.19 | 1.16 | |||||
| RMSD | 1.62 | 1.44 | 1.59 | |||||