Density functional: MPW2PLYP
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 | 16.09 | 9.86 | 8.05 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -7.80 | -3.49 | -2.61 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 3.94 | 1.77 | 1.86 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 7.60 | 3.58 | 3.43 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -1.10 | 0.37 | 0.49 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -5.93 | 0.53 | 0.22 | ||
| MD | 2.13 | 2.11 | 1.91 | |||||||
| MAD | 7.08 | 3.27 | 2.78 | |||||||
| RMSD | 8.46 | 4.58 | 3.81 | |||||||