Density functional: TPSS1KCIS
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 | -6.54 | -6.93 | -7.04 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.25 | 1.57 | 2.10 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.76 | -4.59 | -5.10 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -4.38 | -5.78 | -6.02 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -5.51 | -5.65 | -6.58 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.47 | -3.22 | -5.33 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -1.01 | -1.84 | -6.28 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -5.20 | -6.35 | -9.09 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.97 | -5.13 | -5.75 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.74 | -1.90 | -1.87 |
| MD | -3.53 | -3.98 | -5.09 | |||||
| MAD | 3.98 | 4.30 | 5.51 | |||||
| RMSD | 4.39 | 4.70 | 5.88 | |||||