Density functional: BPBE
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 | -6.05 | -4.14 | -2.78 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -8.89 | -3.89 | -1.90 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.57 | -6.23 | -3.86 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.44 | 0.21 | 2.27 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.02 | 0.89 | 3.12 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -1.84 | 1.56 | 4.40 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -11.15 | -4.43 | -1.27 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -8.76 | -1.57 | 1.46 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.31 | -0.14 | 3.95 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 3.08 | 3.10 | 4.58 |
| 11 | br | br2 | 2 | -1 | 53.17 | 2.42 | 2.46 | 4.39 |
| MD | -4.50 | -1.11 | 1.31 | |||||
| MAD | 5.50 | 2.60 | 3.09 | |||||
| RMSD | 6.80 | 3.19 | 3.30 | |||||