Density functional: τHCTH
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 | 35.80 | 17.61 | 9.14 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -14.50 | -0.98 | 5.41 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 12.59 | 5.50 | 3.22 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 22.93 | 9.75 | 5.54 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -4.52 | -0.36 | -0.29 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -21.01 | -1.37 | -3.51 | ||
| MD | 5.21 | 5.02 | 3.25 | |||||||
| MAD | 18.56 | 5.93 | 4.52 | |||||||
| RMSD | 20.97 | 8.55 | 5.26 | |||||||