Density functional: N12SX
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 | 16.29 | 1.06 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -12.40 | -2.72 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.81 | 3.28 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 12.19 | 5.00 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.70 | 0.13 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -8.99 | 1.77 | ||
| MD | 1.87 | 1.42 | |||||||
| MAD | 9.90 | 2.33 | |||||||
| RMSD | 10.82 | 2.81 | |||||||