Density functional: N12SX
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -1.72 | -1.93 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 1.54 | 1.52 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -4.46 | -4.24 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -7.06 | -7.70 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -6.65 | -7.19 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -4.27 | -5.11 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -2.94 | -4.53 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -5.91 | -7.16 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -5.24 | -5.26 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -0.44 | -0.45 |
| MD | -3.71 | -4.20 | |||||
| MAD | 4.02 | 4.51 | |||||
| RMSD | 4.57 | 5.11 | |||||