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 | antdimer | ant | 1 | -2 | -9.15 | 10.97 | 1.49 | -2.33 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -13.08 | -7.13 | -4.55 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 5.68 | 2.77 | 2.77 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 10.68 | 5.07 | 4.73 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.50 | -0.14 | -0.17 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -9.28 | 0.05 | -0.65 | ||
| MD | 0.41 | 0.35 | -0.03 | |||||||
| MAD | 8.70 | 2.77 | 2.53 | |||||||
| RMSD | 9.40 | 3.80 | 3.07 | |||||||