Density functional: PW91P86
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 3.90 | 1.59 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 4.27 | 2.19 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 3.07 | 1.57 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 1.91 | 0.78 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 2.43 | 0.98 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.08 | -0.09 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 5.14 | 1.82 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.51 | -0.28 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.57 | 1.72 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.42 | 0.77 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.53 | 0.14 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.84 | 0.83 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.51 | -0.60 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.45 | 0.57 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.16 | 0.10 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.56 | -0.10 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.68 | -0.43 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.33 | -0.16 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.55 | -0.16 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.22 | -0.29 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.20 | 0.26 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.06 | -0.36 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.06 | 0.18 |
| MD | 1.09 | 0.48 | |||||
| MAD | 1.45 | 0.69 | |||||
| RMSD | 2.06 | 0.94 | |||||