Density functional: B97-2
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 | -1.56 | 0.28 | 13.02 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.87 | -0.66 | 17.73 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.46 | -3.01 | 27.81 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.22 | 0.41 | 7.88 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.95 | -0.04 | 13.69 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.09 | -0.06 | 25.18 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.21 | -2.57 | 7.57 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -6.92 | -0.70 | 14.48 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.26 | -0.03 | 22.73 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.64 | 0.66 | 5.28 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.62 | -0.57 | 9.58 |
| MD | -3.50 | -0.57 | 15.00 | |||||
| MAD | 3.62 | 0.82 | 15.00 | |||||
| RMSD | 4.63 | 1.27 | 16.63 | |||||