Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | -5.82 | -5.05 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.48 | -5.77 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -10.16 | -8.73 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -5.56 | -3.56 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -4.58 | -2.77 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.72 | -1.93 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -10.13 | -7.55 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -6.72 | -4.55 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.37 | -1.08 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -3.19 | -1.53 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.73 | -2.00 |
| MD | -5.77 | -4.05 | |||||
| MAD | 5.77 | 4.05 | |||||
| RMSD | 6.24 | 4.71 | |||||