Density functional: TPSS
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 | -10.07 | -10.33 | -10.47 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.40 | 0.97 | 1.29 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -7.88 | -7.26 | -7.42 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -6.65 | -7.53 | -7.98 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.96 | -7.19 | -7.76 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -4.40 | -4.85 | -5.73 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.71 | -3.14 | -4.96 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -10.22 | -10.39 | -12.51 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -7.19 | -7.21 | -7.29 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -3.45 | -3.40 | -3.54 |
| MD | -5.81 | -6.03 | -6.64 | |||||
| MAD | 6.09 | 6.23 | 6.90 | |||||
| RMSD | 6.73 | 6.88 | 7.55 | |||||