Density functional: TPSS
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 | 6.41 | 0.12 | 0.54 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.11 | 0.78 | 1.04 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.08 | 0.63 | 0.95 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 3.04 | 0.29 | 0.62 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.05 | 0.16 | 0.02 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.08 | -0.29 | 0.00 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 9.76 | -0.15 | 0.37 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.61 | -0.07 | -0.19 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.99 | 1.09 | 1.49 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.76 | 0.32 | 0.91 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.88 | 0.39 | 0.65 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.78 | 0.95 | 0.84 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.46 | -0.61 | -0.31 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.12 | 0.15 | 0.54 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.38 | 0.05 | 0.09 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.12 | -0.03 | -0.13 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.07 | -0.47 | -0.53 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.59 | 0.05 | 0.08 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.06 | 0.10 | 0.24 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.98 | -0.71 | -0.61 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.10 | 0.55 | 0.49 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.81 | 0.22 | 0.38 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.14 | 0.03 | 0.18 |
| MD | 1.76 | 0.15 | 0.33 | |||||
| MAD | 2.36 | 0.36 | 0.49 | |||||
| RMSD | 3.47 | 0.47 | 0.61 | |||||