Density functional: HISS
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 | 5.37 | 1.15 | 1.25 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.75 | 1.62 | 1.34 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.39 | 1.22 | 1.41 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 1.93 | 0.02 | 0.24 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.59 | 0.90 | 0.50 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.06 | -0.10 | 0.18 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 6.39 | 0.04 | -0.27 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.42 | -0.14 | -0.19 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.43 | 1.16 | 1.45 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.71 | 0.39 | 0.91 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.04 | 0.69 | 1.01 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.05 | 1.00 | 1.05 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | 0.04 | -0.22 | 0.17 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.48 | 0.19 | 0.46 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.54 | 0.27 | 0.29 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | 0.06 | 0.68 | 0.70 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.72 | -0.32 | -0.35 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.33 | 0.14 | 0.25 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.77 | 0.05 | 0.16 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.87 | -0.36 | -0.29 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.97 | 1.32 | 1.29 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.41 | 1.02 | 1.32 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.40 | 0.55 | 0.61 |
| MD | 1.58 | 0.49 | 0.59 | |||||
| MAD | 1.81 | 0.59 | 0.68 | |||||
| RMSD | 2.64 | 0.76 | 0.83 | |||||