Density functional: LC-ωhPBE
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 | -3.53 | -15.97 | -19.36 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -10.80 | -2.37 | -0.10 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 4.87 | 0.51 | 0.50 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 9.47 | 1.30 | 0.88 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.53 | 0.43 | 0.40 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.59 | 1.97 | 0.95 | ||
| MD | -2.18 | -2.36 | -2.79 | |||||||
| MAD | 6.97 | 3.76 | 3.70 | |||||||
| RMSD | 7.76 | 6.67 | 7.93 | |||||||