Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
| # | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -7.30 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 4.81 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -7.15 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.69 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -5.52 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.67 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.62 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -10.08 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -3.94 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.10 |
| MD | -4.21 | |||||
| MAD | 5.19 | |||||
| RMSD | 5.92 | |||||