Density functional: HCTH
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 | 38.86 | 20.93 | 11.46 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -17.34 | -3.33 | 3.69 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 13.95 | 6.63 | 3.27 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 27.22 | 14.22 | 7.54 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -4.98 | -1.43 | -0.61 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -23.23 | -4.83 | -4.12 | ||
| MD | 5.75 | 5.37 | 3.54 | |||||||
| MAD | 20.93 | 8.56 | 5.12 | |||||||
| RMSD | 23.49 | 10.96 | 6.19 | |||||||