Density functional: MPWB1K
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 | 9.61 | 1.37 | -1.26 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -8.88 | -3.05 | -2.03 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 2.79 | -0.10 | 0.33 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 4.04 | -1.30 | -1.00 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -0.61 | 1.29 | 1.43 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -3.63 | 4.91 | 3.95 | ||
| MD | 0.55 | 0.52 | 0.24 | |||||||
| MAD | 4.93 | 2.01 | 1.66 | |||||||
| RMSD | 5.90 | 2.54 | 2.02 | |||||||