Density functional: HISS
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 | 1.22 | 1.08 | 1.06 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.98 | 2.76 | 2.98 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -0.29 | 0.07 | -0.12 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -2.59 | -3.07 | -3.06 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.64 | -4.76 | -5.13 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.61 | -2.94 | -3.52 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.55 | -0.96 | -2.64 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.01 | -1.28 | -2.18 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -0.06 | -0.11 | -0.12 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 1.53 | 1.51 | 1.52 |
| MD | -0.60 | -0.77 | -1.12 | |||||
| MAD | 1.75 | 1.85 | 2.23 | |||||
| RMSD | 2.22 | 2.33 | 2.69 | |||||