Density functional: B97-1
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 | -4.01 | -4.32 | -4.33 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.60 | 3.06 | 3.52 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.48 | -4.56 | -5.07 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -4.59 | -5.73 | -5.64 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.69 | -4.80 | -5.39 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.66 | -2.26 | -3.34 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 0.43 | -0.23 | -2.67 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -4.90 | -5.82 | -7.27 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -3.21 | -3.34 | -3.58 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.46 | -2.59 | -2.54 |
| MD | -2.70 | -3.06 | -3.63 | |||||
| MAD | 3.50 | 3.67 | 4.34 | |||||
| RMSD | 3.81 | 4.02 | 4.56 | |||||