Density functional: BMK
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 | 13.12 | -1.51 | -5.37 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -9.58 | 1.54 | 2.90 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 3.89 | -1.80 | -0.92 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 6.86 | -3.36 | -2.65 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.17 | 0.86 | 1.10 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -4.68 | 10.32 | 8.01 | ||
| MD | 1.24 | 1.01 | 0.51 | |||||||
| MAD | 6.72 | 3.23 | 3.49 | |||||||
| RMSD | 7.67 | 4.59 | 4.29 | |||||||