Density functional: HCTH
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 | -6.74 | -7.25 | -8.17 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.22 | 2.31 | 2.30 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -9.18 | -7.62 | -7.67 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.02 | -8.94 | -11.38 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.36 | -4.55 | -7.40 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 1.73 | 0.73 | -5.17 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 2.63 | 1.52 | -6.06 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -1.90 | -3.45 | -11.54 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.99 | -6.20 | -9.45 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | 0.70 | 0.49 | -0.19 |
| MD | -2.69 | -3.30 | -6.47 | |||||
| MAD | 4.35 | 4.31 | 6.93 | |||||
| RMSD | 5.08 | 5.20 | 7.75 | |||||