Density functional: XLYP
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 | -10.39 | -10.91 | -11.25 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 5.28 | 4.52 | 5.00 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -10.44 | -9.11 | -9.31 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -4.40 | -6.53 | -7.19 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.09 | -4.36 | -5.81 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | 0.11 | -0.99 | -4.43 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 3.80 | 2.59 | -4.18 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -6.50 | -8.22 | -12.91 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -4.14 | -4.34 | -5.50 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.67 | -1.92 | -1.99 |
| MD | -3.25 | -3.93 | -5.76 | |||||
| MAD | 5.08 | 5.35 | 6.76 | |||||
| RMSD | 5.98 | 6.18 | 7.50 | |||||