Density functional: TPSSh
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 | -4.12 | -3.06 | -2.33 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.73 | -3.60 | -2.43 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.58 | -5.27 | -3.92 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.47 | -2.11 | -1.04 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.82 | -0.32 | 0.83 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.06 | -0.12 | 1.40 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -10.25 | -6.44 | -4.59 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.11 | -3.02 | -1.28 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.10 | -1.57 | 0.80 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.47 | -0.46 | 0.31 |
| 11 | br | br2 | 2 | -1 | 53.17 | 0.41 | 0.43 | 1.43 |
| MD | -4.30 | -2.32 | -0.98 | |||||
| MAD | 4.37 | 2.40 | 1.85 | |||||
| RMSD | 5.47 | 3.14 | 2.26 | |||||