Density functional: X3LYP
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 | 32.43 | 18.38 | 12.27 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -15.76 | -5.76 | -1.67 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.74 | 4.03 | 2.84 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 16.13 | 7.49 | 4.71 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.26 | -0.07 | 0.29 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -13.68 | 1.17 | 0.47 | ||
| MD | 4.10 | 4.21 | 3.15 | |||||||
| MAD | 15.00 | 6.15 | 3.71 | |||||||
| RMSD | 17.49 | 8.61 | 5.53 | |||||||