Density functional: B3PW91
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 | 7.71 | -0.15 | 0.36 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 8.16 | 0.44 | 0.58 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.99 | 0.54 | 0.90 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 3.20 | -0.26 | 0.18 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 5.17 | 0.36 | 0.09 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.18 | -0.17 | 0.30 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 10.70 | -1.45 | -1.10 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.64 | 0.04 | -0.09 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.45 | 0.96 | 1.56 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.31 | -0.27 | 0.69 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.37 | 0.64 | 1.06 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.05 | 1.23 | 1.14 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.13 | -0.28 | 0.15 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.46 | -0.13 | 0.47 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.57 | 0.24 | 0.26 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.86 | 0.53 | 0.42 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.05 | -0.32 | -0.38 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.40 | 0.28 | 0.38 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.07 | 0.29 | 0.55 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.39 | -0.61 | -0.53 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.29 | 0.83 | 0.78 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.68 | 0.78 | 1.07 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.19 | 0.43 | 0.62 |
| MD | 2.19 | 0.17 | 0.41 | |||||
| MAD | 2.70 | 0.49 | 0.59 | |||||
| RMSD | 3.97 | 0.60 | 0.71 | |||||