Density functional: PBEhPBE
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 | 5.28 | 0.74 | 0.72 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.80 | 1.53 | 1.03 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.00 | 0.84 | 0.74 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.41 | 0.23 | 0.52 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.54 | 0.56 | 0.19 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.05 | -0.33 | 0.06 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.39 | 0.75 | 0.02 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.80 | -0.42 | -0.48 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.79 | 1.24 | 1.67 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.20 | 0.15 | 1.08 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.83 | 0.20 | 0.66 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.86 | 0.79 | 0.86 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.56 | -0.79 | -0.42 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.78 | 0.16 | 0.60 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.17 | -0.01 | -0.05 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.89 | -0.07 | -0.12 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.89 | -0.42 | -0.43 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.46 | -0.03 | 0.11 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.73 | 0.09 | 0.31 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.48 | -0.65 | -0.72 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.10 | 0.20 | 0.25 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.67 | -0.22 | 0.16 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.19 | 0.04 | 0.09 |
| MD | 1.40 | 0.20 | 0.30 | |||||
| MAD | 1.95 | 0.46 | 0.49 | |||||
| RMSD | 2.79 | 0.60 | 0.64 | |||||