Density functional: M062X
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 5.94 | 4.30 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -1.41 | -0.83 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | -0.32 | -0.47 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | -0.47 | -0.98 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | 0.38 | 1.01 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 3.03 | 4.82 | ||
| MD | 1.19 | 1.31 | |||||||
| MAD | 1.92 | 2.07 | |||||||
| RMSD | 2.80 | 2.73 | |||||||