Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
| # | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 7.61 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | 0.80 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 0.58 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 2.22 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -0.16 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -0.69 | ||
| MD | 1.73 | |||||||
| MAD | 2.01 | |||||||
| RMSD | 3.27 | |||||||