Density functional: B1B95
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 | -3.49 | -3.84 | -3.83 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 0.35 | -0.25 | 0.27 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -3.43 | -2.38 | -3.01 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -4.28 | -5.51 | -5.42 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.78 | -4.90 | -5.55 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -2.33 | -3.02 | -3.88 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.25 | -3.03 | -5.18 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -2.85 | -3.87 | -5.24 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -6.01 | -6.14 | -6.18 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.76 | -1.90 | -1.83 |
| MD | -3.08 | -3.48 | -3.99 | |||||
| MAD | 3.15 | 3.48 | 4.04 | |||||
| RMSD | 3.51 | 3.87 | 4.42 | |||||