Density functional: MPWKCIS1K
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 | 16.01 | 2.02 | -3.61 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -17.45 | -7.56 | -3.60 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.10 | 3.03 | 2.30 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 15.56 | 6.25 | 4.40 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.43 | -0.24 | -0.07 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -14.12 | 0.28 | -0.79 | ||
| MD | 0.77 | 0.63 | -0.23 | |||||||
| MAD | 12.45 | 3.23 | 2.46 | |||||||
| RMSD | 13.41 | 4.27 | 2.92 | |||||||