Density functional: B97-1
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 | -1.46 | -0.25 | 3.20 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.08 | -1.49 | 4.92 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.10 | -4.33 | 5.93 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.46 | -0.04 | 2.09 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.93 | -0.33 | 3.50 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.24 | -0.26 | 7.60 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.12 | -3.46 | -0.35 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.72 | -1.68 | 2.84 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.54 | -0.15 | 7.95 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 1.07 | 1.08 | 2.50 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.52 | -0.49 | 2.47 |
| MD | -2.92 | -1.04 | 3.88 | |||||
| MAD | 3.11 | 1.23 | 3.94 | |||||
| RMSD | 3.96 | 1.85 | 4.55 | |||||