Density functional: BPBE
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 | -0.42 | -0.24 | -0.31 | ||
| 2 | ar2 | ar | -1 | 2 | 0.27 | -0.92 | -0.30 | -0.31 | ||
| 3 | kr2 | kr | -1 | 2 | 0.40 | -1.20 | -0.23 | -0.24 | ||
| 4 | ne3 | ne | -1 | 3 | 0.27 | -1.21 | -0.71 | -0.88 | ||
| 5 | ar3 | ar | -1 | 3 | 0.77 | -2.08 | -0.63 | -0.57 | ||
| 6 | kr3 | kr | -1 | 3 | 1.18 | -2.85 | -0.47 | -0.38 | ||
| 7 | ne4 | ne | -1 | 4 | 0.54 | -2.29 | -1.32 | -1.65 | ||
| 8 | ar4 | ar | -1 | 4 | 1.51 | -4.10 | -1.30 | -1.16 | ||
| 9 | ne6 | ne | -1 | 6 | 1.13 | -4.64 | -2.65 | -3.29 | ||
| 10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | -0.56 | -0.01 | -0.35 |
| 11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | -0.81 | 0.03 | -0.26 |
| 12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | -0.89 | 0.05 | -0.17 |
| 13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | -0.52 | -0.23 | -0.24 |
| 14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.91 | -0.25 | -0.19 |
| 15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.84 | -0.29 | -0.41 |
| 16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -1.33 | -0.22 | -0.30 |
| 17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -1.07 | -0.38 | -0.38 |
| 18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -2.45 | -0.24 | -0.17 |
| MD | -1.62 | -0.52 | -0.63 | |||||||
| MAD | 1.62 | 0.53 | 0.63 | |||||||
| RMSD | 2.01 | 0.82 | 0.98 | |||||||