Density functional: TPSS
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 | -4.32 | -3.27 | -2.45 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.03 | -3.86 | -2.84 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -9.58 | -6.20 | -5.01 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -1.48 | -1.13 | 0.07 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 0.32 | 0.80 | 2.07 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -0.65 | 1.31 | 2.88 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -10.49 | -6.58 | -4.59 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -6.97 | -2.80 | -0.94 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.24 | -0.63 | 1.76 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 1.49 | 1.50 | 2.33 |
| 11 | br | br2 | 2 | -1 | 53.17 | 2.28 | 2.30 | 3.37 |
| MD | -3.70 | -1.69 | -0.31 | |||||
| MAD | 4.44 | 2.76 | 2.57 | |||||
| RMSD | 5.61 | 3.39 | 2.92 | |||||