Density functional: B1LYP
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 | ne2 | ne | -1 | 2 | 0.08 | -0.12 | -0.02 | -0.05 | ||
| 2 | ar2 | ar | -1 | 2 | 0.27 | -0.54 | -0.13 | -0.04 | ||
| 3 | kr2 | kr | -1 | 2 | 0.40 | -0.69 | 0.02 | 0.19 | ||
| 4 | ne3 | ne | -1 | 3 | 0.27 | -0.40 | -0.08 | -0.17 | ||
| 5 | ar3 | ar | -1 | 3 | 0.77 | -1.25 | -0.30 | -0.05 | ||
| 6 | kr3 | kr | -1 | 3 | 1.18 | -1.80 | -0.10 | 0.36 | ||
| 7 | ne4 | ne | -1 | 4 | 0.54 | -0.70 | -0.09 | -0.25 | ||
| 8 | ar4 | ar | -1 | 4 | 1.51 | -2.06 | -0.25 | 0.26 | ||
| 9 | ne6 | ne | -1 | 6 | 1.13 | -1.48 | -0.22 | -0.53 | ||
| 10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | -0.05 | 0.33 | 0.09 |
| 11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | -0.24 | 0.38 | 0.19 |
| 12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | -0.33 | 0.38 | 0.28 |
| 13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | -0.23 | -0.02 | -0.02 |
| 14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.57 | -0.11 | -0.02 |
| 15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.37 | 0.02 | -0.06 |
| 16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -0.80 | -0.05 | -0.02 |
| 17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -0.58 | -0.06 | -0.06 |
| 18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -1.68 | -0.18 | 0.09 |
| MD | -0.77 | -0.03 | 0.01 | |||||||
| MAD | 0.77 | 0.15 | 0.15 | |||||||
| RMSD | 0.98 | 0.20 | 0.20 | |||||||