Density functional: PBEh1PBE
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 | 5.38 | 0.71 | 0.88 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.85 | 1.37 | 1.09 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.22 | 0.80 | 0.99 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.13 | -0.00 | 0.29 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.57 | 0.59 | 0.22 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.03 | -0.24 | 0.10 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 6.92 | -0.00 | -0.36 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.57 | -0.25 | -0.29 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.60 | 1.14 | 1.52 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.96 | 0.21 | 0.95 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.96 | 0.49 | 0.87 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.92 | 0.85 | 0.93 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.31 | -0.56 | -0.15 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.61 | 0.11 | 0.48 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.38 | 0.12 | 0.14 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.41 | 0.31 | 0.32 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.79 | -0.35 | -0.36 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.38 | 0.09 | 0.21 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.78 | 0.09 | 0.24 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.72 | -0.57 | -0.50 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.47 | 0.83 | 0.81 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.04 | 0.49 | 0.81 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.15 | 0.34 | 0.41 |
| MD | 1.50 | 0.29 | 0.42 | |||||
| MAD | 1.88 | 0.46 | 0.56 | |||||
| RMSD | 2.72 | 0.58 | 0.68 | |||||