Density functional: RPBE
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 | 2p | 1a | -1 | 1 | 4.87 | 7.52 | 0.44 | 0.67 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 8.08 | 1.51 | 1.68 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.22 | 0.56 | 0.79 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 3.39 | 0.28 | 0.33 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 5.11 | 0.79 | 0.46 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.14 | -0.39 | -0.21 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 11.50 | 0.99 | 0.97 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.82 | -0.33 | -0.11 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.52 | 1.25 | 1.44 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 5.04 | 0.21 | 0.96 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.79 | 0.96 | 0.86 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.06 | 0.98 | 0.65 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -1.29 | -1.07 | -0.85 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.80 | 0.31 | 0.72 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.12 | -0.03 | -0.20 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.82 | -0.31 | -0.24 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.07 | -0.47 | -0.18 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.12 | 0.12 | 0.32 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.25 | 0.30 | 0.48 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.06 | -0.81 | -0.46 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.43 | 0.18 | 0.03 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -2.68 | -0.52 | -0.47 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.70 | -0.03 | 0.11 |
| MD | 1.99 | 0.21 | 0.34 | |||||
| MAD | 2.89 | 0.56 | 0.57 | |||||
| RMSD | 4.10 | 0.69 | 0.71 | |||||