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 | ed1 | ts1 | -1 | 1 | 25.65 | -7.42 | -7.43 | -7.50 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 4.66 | 4.69 | 4.65 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -6.44 | -6.52 | -6.38 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -9.47 | -9.41 | -9.66 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -8.88 | -8.95 | -9.04 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -6.07 | -6.12 | -6.28 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -3.51 | -3.61 | -3.84 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -11.08 | -10.91 | -11.36 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.48 | -5.47 | -5.48 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.02 | -1.97 | -2.02 |
| MD | -5.57 | -5.57 | -5.69 | |||||
| MAD | 6.50 | 6.51 | 6.62 | |||||
| RMSD | 7.02 | 7.01 | 7.15 | |||||