Density functional: SCAN
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 | 13.72 | 9.01 | 8.16 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -3.94 | -1.75 | -0.79 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 2.00 | 1.07 | 0.82 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 4.29 | 2.18 | 1.77 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -1.31 | 0.10 | -0.05 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -3.79 | 0.60 | 0.71 | ||
| MD | 1.83 | 1.87 | 1.77 | |||||||
| MAD | 4.84 | 2.45 | 2.05 | |||||||
| RMSD | 6.35 | 3.88 | 3.45 | |||||||