Density functional: τHCTHhyb
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 | 24.18 | 11.14 | 5.76 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -10.96 | -1.76 | 2.11 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.71 | 3.02 | 2.22 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 13.81 | 5.16 | 3.27 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.04 | -0.05 | 0.09 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -13.09 | 0.36 | -0.75 | ||
| MD | 3.10 | 2.98 | 2.12 | |||||||
| MAD | 12.13 | 3.58 | 2.37 | |||||||
| RMSD | 13.75 | 5.21 | 2.99 | |||||||