Density functional: M11
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 | 2.55 | -1.57 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -3.83 | -1.87 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | -2.35 | -2.76 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | -4.98 | -6.04 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | 0.91 | 1.70 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 5.44 | 7.96 | ||
| MD | -0.38 | -0.43 | |||||||
| MAD | 3.34 | 3.65 | |||||||
| RMSD | 3.69 | 4.40 | |||||||