Density functional: TPSS0
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 | -3.76 | -2.70 | -1.72 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.27 | -3.21 | -2.17 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.10 | -3.86 | -2.52 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.81 | -3.46 | -2.08 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.39 | -1.89 | -0.35 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -4.03 | -2.13 | -0.14 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -9.83 | -6.11 | -3.85 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.24 | -3.24 | -1.07 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.29 | -2.84 | -0.11 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -3.27 | -3.26 | -2.31 |
| 11 | br | br2 | 2 | -1 | 53.17 | -2.28 | -2.26 | -0.97 |
| MD | -5.12 | -3.18 | -1.57 | |||||
| MAD | 5.12 | 3.18 | 1.57 | |||||
| RMSD | 5.60 | 3.36 | 1.92 | |||||