Density functional: ωB97X-D3
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. | D3(0) | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | ne2 | ne | -1 | 2 | 0.08 | -0.07 | ||
| 2 | ar2 | ar | -1 | 2 | 0.27 | -0.20 | ||
| 3 | kr2 | kr | -1 | 2 | 0.40 | -0.22 | ||
| 4 | ne3 | ne | -1 | 3 | 0.27 | -0.22 | ||
| 5 | ar3 | ar | -1 | 3 | 0.77 | -0.32 | ||
| 6 | kr3 | kr | -1 | 3 | 1.18 | -0.41 | ||
| 7 | ne4 | ne | -1 | 4 | 0.54 | -0.40 | ||
| 8 | ar4 | ar | -1 | 4 | 1.51 | -0.66 | ||
| 9 | ne6 | ne | -1 | 6 | 1.13 | -0.80 | ||
| 10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | -0.08 |
| 11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | -0.14 |
| 12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | -0.15 |
| 13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | 0.00 |
| 14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.01 |
| 15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.01 |
| 16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -0.03 |
| 17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | 0.03 |
| 18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -0.03 |
| MD | -0.21 | |||||||
| MAD | 0.21 | |||||||
| RMSD | 0.31 | |||||||