Density functional: revTPSS0
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 | -3.13 | -3.34 | -3.40 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.06 | 0.74 | 1.01 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -0.66 | -0.15 | -0.34 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -1.21 | -1.92 | -2.08 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -2.29 | -2.45 | -2.93 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.39 | -2.84 | -3.59 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.49 | -1.99 | -3.79 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.72 | -3.10 | -4.53 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -2.92 | -2.98 | -3.01 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -3.65 | -3.67 | -3.68 |
| MD | -1.94 | -2.17 | -2.63 | |||||
| MAD | 2.15 | 2.32 | 2.84 | |||||
| RMSD | 2.35 | 2.56 | 3.10 | |||||