Density functional: mPWPW91
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 | 27.87 | 11.28 | 5.90 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -10.39 | 1.19 | 4.99 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.38 | 2.47 | 1.71 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 14.71 | 3.80 | 1.83 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.55 | 0.22 | 0.38 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -15.20 | 1.55 | 0.84 | ||
| MD | 3.64 | 3.42 | 2.61 | |||||||
| MAD | 13.35 | 3.42 | 2.61 | |||||||
| RMSD | 15.35 | 5.03 | 3.34 | |||||||