Density functional: B98
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 | -3.93 | -4.28 | -4.34 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 3.92 | 3.30 | 3.80 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -5.66 | -4.59 | -5.12 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -3.47 | -4.79 | -4.83 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -4.22 | -4.35 | -5.11 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -1.24 | -1.93 | -3.51 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | 1.27 | 0.51 | -2.87 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -4.16 | -5.22 | -7.29 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -2.43 | -2.58 | -3.01 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -2.36 | -2.50 | -2.47 |
| MD | -2.23 | -2.64 | -3.47 | |||||
| MAD | 3.27 | 3.41 | 4.23 | |||||
| RMSD | 3.53 | 3.69 | 4.45 | |||||