Density functional: τHCTHhyb
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 | -6.07 | -6.38 | -6.45 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.69 | 3.17 | 3.60 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -6.99 | -6.07 | -6.48 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -5.97 | -7.02 | -7.24 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -5.41 | -5.53 | -6.26 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.90 | -3.52 | -5.10 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -0.21 | -0.93 | -4.41 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -8.12 | -9.00 | -11.13 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -3.88 | -3.99 | -4.38 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.41 | -2.52 | -2.49 |
| MD | -3.83 | -4.18 | -5.04 | |||||
| MAD | 4.56 | 4.81 | 5.76 | |||||
| RMSD | 5.09 | 5.33 | 6.19 | |||||