Density functional: PKZB
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 4.11 | -1.58 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.71 | 0.26 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 2.86 | -0.23 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 1.44 | -0.60 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.44 | -0.73 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -1.66 | -1.11 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.03 | -1.62 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.55 | 0.11 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 1.14 | -0.03 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.21 | -0.95 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.39 | 0.33 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.59 | 0.28 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -2.32 | -0.99 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 0.66 | -0.60 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | -0.19 | -0.58 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.65 | -0.21 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.74 | -0.13 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.42 | 0.04 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.41 | 0.55 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.60 | -0.66 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -1.01 | -0.88 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -3.56 | -1.34 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -1.35 | -0.29 |
| MD | 0.71 | -0.48 | |||||
| MAD | 2.00 | 0.61 | |||||
| RMSD | 2.63 | 0.77 | |||||