Density functional: TPSSh
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 | -7.32 | -7.57 | -7.68 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.66 | 1.26 | 1.57 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.79 | -5.19 | -5.39 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -4.73 | -5.60 | -5.91 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -5.98 | -6.18 | -6.73 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.65 | -4.14 | -4.86 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.05 | -2.57 | -4.12 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -7.25 | -7.59 | -9.29 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.45 | -5.50 | -5.52 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.88 | -2.87 | -2.94 |
| MD | -4.34 | -4.60 | -5.09 | |||||
| MAD | 4.68 | 4.85 | 5.40 | |||||
| RMSD | 5.06 | 5.25 | 5.80 | |||||