Density functional: HSE03
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 | 5.36 | 0.90 | 1.04 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.80 | 1.52 | 1.25 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.19 | 0.91 | 1.08 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.11 | 0.06 | 0.33 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.54 | 0.68 | 0.36 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.00 | -0.21 | 0.11 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 6.85 | 0.26 | -0.12 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.60 | -0.30 | -0.32 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.61 | 1.20 | 1.56 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.97 | 0.30 | 1.00 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.93 | 0.48 | 0.81 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.93 | 0.85 | 0.93 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.31 | -0.57 | -0.18 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.61 | 0.17 | 0.51 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.35 | 0.11 | 0.13 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.38 | 0.31 | 0.33 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.79 | -0.36 | -0.37 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.40 | 0.07 | 0.16 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.77 | 0.07 | 0.21 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.68 | -0.56 | -0.49 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.50 | 0.85 | 0.83 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.99 | 0.48 | 0.76 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.15 | 0.33 | 0.40 |
| MD | 1.49 | 0.33 | 0.45 | |||||
| MAD | 1.86 | 0.50 | 0.58 | |||||
| RMSD | 2.70 | 0.63 | 0.70 | |||||