Density functional: XLYP
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 | 7.88 | 0.41 | 0.88 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.88 | 0.94 | 0.97 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.57 | 0.56 | 0.81 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 3.50 | 0.14 | 0.46 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 5.17 | 0.76 | 0.19 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.30 | -0.16 | 0.33 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 10.86 | -0.20 | -0.30 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.77 | -0.17 | -0.10 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.61 | 1.08 | 1.65 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.74 | -0.25 | 0.91 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.35 | 0.38 | 0.61 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.38 | 1.46 | 1.26 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.67 | -0.80 | -0.38 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.81 | 0.12 | 0.79 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.21 | 0.02 | -0.02 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.24 | 0.17 | 0.20 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.02 | -0.38 | -0.13 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.20 | 0.22 | 0.40 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.12 | 0.18 | 0.55 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.17 | -0.69 | -0.42 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.16 | 0.63 | 0.68 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -2.02 | 0.10 | 0.50 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.42 | -0.05 | 0.22 |
| MD | 2.14 | 0.19 | 0.44 | |||||
| MAD | 2.79 | 0.43 | 0.55 | |||||
| RMSD | 4.01 | 0.56 | 0.68 | |||||