Density functional: OPBE
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 | 10.16 | -0.71 | -0.86 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 11.36 | 1.31 | 0.64 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 7.14 | 0.24 | 0.17 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 4.26 | -0.47 | -0.37 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 7.23 | 0.55 | -0.21 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.41 | -0.78 | -0.29 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 16.94 | 0.87 | -0.30 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -1.20 | -0.35 | -0.20 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 4.12 | 0.60 | 1.06 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 6.94 | -0.53 | 0.47 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 2.25 | 0.92 | 1.23 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.56 | 0.46 | 0.47 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -1.66 | -1.17 | -0.74 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 3.43 | -0.46 | 0.17 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.14 | -0.01 | -0.23 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -2.86 | -0.50 | -0.29 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.66 | -0.74 | -0.39 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.33 | 0.03 | 0.47 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.97 | 0.25 | 0.83 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.63 | -1.00 | -0.99 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -1.31 | -0.49 | -0.57 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -3.90 | -0.55 | -0.09 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.97 | 0.05 | 0.25 |
| MD | 2.60 | -0.11 | 0.01 | |||||
| MAD | 4.02 | 0.57 | 0.49 | |||||
| RMSD | 5.76 | 0.66 | 0.58 | |||||