Density functional: mPWLYP
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 | 41.48 | 28.22 | 24.30 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -14.17 | -5.30 | -2.80 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 9.80 | 5.64 | 5.13 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 17.59 | 9.69 | 8.32 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.70 | -0.62 | -0.40 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -15.26 | -2.25 | -2.10 | ||
| MD | 5.96 | 5.90 | 5.41 | |||||||
| MAD | 17.00 | 8.62 | 7.17 | |||||||
| RMSD | 20.71 | 12.62 | 10.79 | |||||||