Density functional: PWPB95
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 | 2.99 | 0.32 | 0.55 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 3.66 | 1.10 | 1.08 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 2.93 | 0.98 | 1.12 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 1.73 | 0.43 | 0.71 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 2.11 | 0.29 | 0.31 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.29 | -0.44 | -0.25 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 3.70 | -0.22 | -0.19 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.21 | -0.01 | -0.08 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 1.81 | 0.93 | 1.21 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 1.02 | -0.71 | -0.08 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.14 | 0.80 | 1.09 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.12 | 1.05 | 1.09 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.08 | -0.28 | -0.08 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.02 | 0.12 | 0.41 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.57 | 0.42 | 0.40 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | 0.10 | 0.55 | 0.46 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.49 | -0.19 | -0.25 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.20 | 0.12 | 0.15 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.32 | 0.20 | 0.23 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.48 | -0.25 | -0.24 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.88 | 1.07 | 1.06 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.42 | 0.48 | 0.57 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.46 | 0.60 | 0.58 |
| MD | 1.03 | 0.32 | 0.43 | |||||
| MAD | 1.21 | 0.50 | 0.53 | |||||
| RMSD | 1.65 | 0.60 | 0.65 | |||||