Density functional: revTPSS0
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 | 5.38 | 0.10 | 0.40 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.24 | 1.09 | 1.02 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.44 | 0.59 | 0.88 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.11 | -0.25 | 0.06 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.64 | 0.34 | 0.08 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.43 | -0.65 | -0.33 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.58 | -0.44 | -0.44 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.55 | -0.17 | -0.22 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.14 | 0.50 | 0.90 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.75 | -0.21 | 0.44 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.72 | 0.26 | 0.58 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.65 | 0.66 | 0.68 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.41 | -0.66 | -0.28 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.30 | -0.37 | 0.00 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.44 | 0.15 | 0.18 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.51 | 0.33 | 0.30 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.84 | -0.34 | -0.38 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.70 | -0.19 | -0.08 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.06 | -0.08 | 0.05 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.88 | -0.59 | -0.48 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.46 | 0.87 | 0.82 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.46 | 0.27 | 0.50 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.10 | 0.27 | 0.37 |
| MD | 1.43 | 0.06 | 0.22 | |||||
| MAD | 1.95 | 0.41 | 0.41 | |||||
| RMSD | 2.83 | 0.48 | 0.50 | |||||