Density functional: X3LYP
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 | 6.74 | 0.81 | 0.95 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.71 | 0.95 | 0.76 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.96 | 0.90 | 0.92 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.70 | 0.08 | 0.29 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.36 | 0.88 | 0.24 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.27 | -0.04 | 0.37 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 8.48 | -0.52 | -0.83 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.53 | 0.01 | -0.08 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.07 | 1.18 | 1.58 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.71 | 0.13 | 0.86 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.14 | 0.52 | 0.84 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.30 | 1.47 | 1.33 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.31 | -0.50 | -0.11 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.21 | 0.24 | 0.65 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.38 | 0.13 | 0.14 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.54 | 0.50 | 0.49 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.84 | -0.31 | -0.25 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.22 | 0.33 | 0.42 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.99 | 0.00 | 0.32 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.10 | -0.39 | -0.39 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.73 | 1.02 | 1.13 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.08 | 0.64 | 1.13 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.04 | 0.18 | 0.42 |
| MD | 1.89 | 0.36 | 0.49 | |||||
| MAD | 2.28 | 0.51 | 0.63 | |||||
| RMSD | 3.30 | 0.65 | 0.75 | |||||