Density functional: B3LYP
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 | -0.13 | -0.00 | -0.04 | ||
| 2 | ar2 | ar | -1 | 2 | 0.27 | -0.49 | -0.09 | -0.05 | ||
| 3 | kr2 | kr | -1 | 2 | 0.40 | -0.74 | -0.07 | -0.05 | ||
| 4 | ne3 | ne | -1 | 3 | 0.27 | -0.41 | -0.04 | -0.15 | ||
| 5 | ar3 | ar | -1 | 3 | 0.77 | -1.20 | -0.23 | -0.12 | ||
| 6 | kr3 | kr | -1 | 3 | 1.18 | -1.80 | -0.17 | -0.06 | ||
| 7 | ne4 | ne | -1 | 4 | 0.54 | -0.81 | -0.10 | -0.31 | ||
| 8 | ar4 | ar | -1 | 4 | 1.51 | -2.31 | -0.44 | -0.23 | ||
| 9 | ne6 | ne | -1 | 6 | 1.13 | -1.66 | -0.20 | -0.62 | ||
| 10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | -0.09 | 0.28 | 0.08 |
| 11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | -0.25 | 0.33 | 0.17 |
| 12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | -0.30 | 0.35 | 0.25 |
| 13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | -0.23 | 0.00 | -0.03 |
| 14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.56 | -0.06 | -0.05 |
| 15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.37 | 0.07 | -0.05 |
| 16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -0.79 | 0.02 | -0.04 |
| 17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -0.58 | 0.00 | -0.06 |
| 18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -1.66 | -0.09 | -0.03 |
| MD | -0.80 | -0.02 | -0.08 | |||||||
| MAD | 0.80 | 0.14 | 0.13 | |||||||
| RMSD | 1.02 | 0.19 | 0.20 | |||||||