Density functional: OLYP
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 | 10.16 | 0.05 | 0.08 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 10.82 | 1.34 | 1.13 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 6.84 | 0.54 | 0.55 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 4.17 | -0.11 | -0.07 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 7.07 | 0.68 | 0.23 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.20 | -0.33 | -0.07 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 16.01 | 0.95 | 0.35 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -1.14 | -0.33 | -0.21 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 4.05 | 0.94 | 1.23 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 6.73 | -0.08 | 0.67 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 2.11 | 0.91 | 1.07 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.96 | 0.77 | 0.71 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -1.72 | -0.99 | -0.76 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 3.50 | 0.02 | 0.49 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.06 | -0.11 | -0.31 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -2.60 | -0.33 | -0.12 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.51 | -0.66 | -0.30 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.18 | 0.17 | 0.49 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.96 | 0.27 | 0.72 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.60 | -0.87 | -0.78 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.85 | -0.13 | -0.15 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -3.48 | -0.20 | -0.01 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -1.10 | -0.00 | 0.18 |
| MD | 2.58 | 0.11 | 0.22 | |||||
| MAD | 3.86 | 0.47 | 0.46 | |||||
| RMSD | 5.53 | 0.61 | 0.58 | |||||