Density functional: MN15
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 5.66 | 5.52 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | 0.03 | 0.08 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | -2.97 | -2.97 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | -5.56 | -5.59 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | 1.04 | 1.09 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 6.23 | 6.37 | ||
| MD | 0.74 | 0.75 | |||||||
| MAD | 3.58 | 3.60 | |||||||
| RMSD | 4.32 | 4.33 | |||||||