Density functional: PW91
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 5.10 | 0.99 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.62 | 1.29 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 3.84 | 0.75 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.30 | 0.59 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.33 | 0.52 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.07 | -0.05 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.16 | 0.67 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.75 | -0.53 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.73 | 1.70 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.17 | 1.27 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.86 | 0.75 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.79 | 0.77 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.64 | -0.71 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.74 | 0.71 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.12 | -0.18 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.90 | -0.33 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.86 | -0.50 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.41 | 0.15 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.72 | 0.17 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.42 | -0.84 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.05 | 0.25 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.54 | -0.00 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.22 | -0.06 |
| MD | 1.35 | 0.32 | |||||
| MAD | 1.88 | 0.60 | |||||
| RMSD | 2.70 | 0.74 | |||||