Density functional: TPSS0
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 | 6.31 | 0.34 | 0.93 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.87 | 1.01 | 1.35 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.03 | 0.73 | 1.26 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.60 | -0.04 | 0.35 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.01 | 0.30 | 0.30 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.06 | -0.30 | 0.01 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 8.80 | -0.35 | 0.21 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.45 | 0.01 | -0.04 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.76 | 0.90 | 1.37 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.44 | 0.08 | 0.75 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.05 | 0.53 | 0.77 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.90 | 0.96 | 0.94 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.25 | -0.47 | -0.11 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.93 | 0.02 | 0.46 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.54 | 0.24 | 0.29 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.61 | 0.37 | 0.33 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.92 | -0.37 | -0.40 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.48 | 0.08 | 0.12 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.05 | 0.04 | 0.16 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.13 | -0.49 | -0.30 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.62 | 1.08 | 0.98 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.17 | 0.76 | 0.82 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.18 | 0.38 | 0.52 |
| MD | 1.79 | 0.25 | 0.48 | |||||
| MAD | 2.22 | 0.43 | 0.55 | |||||
| RMSD | 3.26 | 0.54 | 0.69 | |||||