Density functional: HISS
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 | geh3 | ge2h6 | 2 | -1 | 73.82 | -1.98 | -1.31 | 1.42 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.65 | -2.55 | 4.44 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -3.66 | -1.51 | 9.35 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.36 | -3.15 | -1.89 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.71 | -2.40 | 0.18 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -4.19 | -3.01 | 3.95 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.12 | -4.77 | -2.19 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.43 | -2.90 | 1.26 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.63 | -3.43 | 4.80 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -4.08 | -4.08 | -3.29 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.61 | -3.59 | -1.72 |
| MD | -4.22 | -2.97 | 1.48 | |||||
| MAD | 4.22 | 2.97 | 3.13 | |||||
| RMSD | 4.44 | 3.13 | 3.95 | |||||