Density functional: O3LYP
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 | 6.43 | 0.09 | 0.47 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.95 | 1.00 | 0.79 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.74 | 0.31 | 0.57 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.54 | -0.37 | 0.07 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.31 | 0.34 | -0.02 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.00 | -0.36 | 0.13 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 9.28 | -0.02 | -0.37 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.74 | -0.25 | -0.27 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.97 | 0.86 | 1.46 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.87 | -0.18 | 0.98 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.94 | 0.18 | 0.65 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.71 | 0.67 | 0.74 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.74 | -1.00 | -0.50 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.02 | -0.18 | 0.43 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.21 | -0.03 | -0.01 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.06 | 0.02 | 0.01 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.09 | -0.50 | -0.47 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.39 | 0.14 | 0.28 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.22 | -0.13 | 0.14 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.85 | -0.76 | -0.65 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.02 | 0.47 | 0.46 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.53 | 0.46 | 0.81 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.13 | 0.14 | 0.28 |
| MD | 1.69 | 0.04 | 0.26 | |||||
| MAD | 2.29 | 0.37 | 0.46 | |||||
| RMSD | 3.37 | 0.47 | 0.58 | |||||