Density functional: revTPSSh
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 | -6.94 | -7.18 | -7.26 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.58 | 0.21 | 0.51 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -3.24 | -2.61 | -2.86 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -3.86 | -4.67 | -4.91 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -3.27 | -3.42 | -3.97 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -3.41 | -3.92 | -4.73 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.59 | -3.19 | -5.03 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.97 | -7.50 | -9.05 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.53 | -5.62 | -5.66 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -4.71 | -4.77 | -4.77 |
| MD | -4.00 | -4.27 | -4.77 | |||||
| MAD | 4.11 | 4.31 | 4.87 | |||||
| RMSD | 4.52 | 4.78 | 5.34 | |||||