Density functional: HSE06
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 | -2.79 | -2.41 | -1.53 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.09 | -3.33 | -1.37 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.26 | -4.37 | -2.23 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -1.27 | -1.15 | -0.41 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.70 | -0.55 | 0.40 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.00 | -1.11 | 0.66 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.50 | -5.49 | -3.76 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.39 | -3.37 | -1.36 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.27 | -2.44 | 0.18 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.23 | -0.23 | 0.24 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.22 | -0.22 | 0.47 |
| MD | -3.25 | -2.24 | -0.79 | |||||
| MAD | 3.25 | 2.24 | 1.14 | |||||
| RMSD | 4.07 | 2.80 | 1.54 | |||||