Density functional: TPSSh
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 | 25.80 | 11.45 | 7.36 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -10.57 | -0.84 | 1.72 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.53 | 2.99 | 2.52 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 12.52 | 3.93 | 2.60 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.04 | 0.25 | 0.45 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -13.77 | 0.36 | 0.13 | ||
| MD | 3.08 | 3.02 | 2.46 | |||||||
| MAD | 12.21 | 3.30 | 2.46 | |||||||
| RMSD | 14.08 | 5.11 | 3.43 | |||||||