Density functional: B98
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 | -2.71 | -1.31 | 3.97 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.31 | -2.29 | 7.22 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.94 | -4.71 | 10.78 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.08 | -1.59 | 1.45 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.18 | -1.48 | 4.19 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.61 | -1.31 | 10.48 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.86 | -4.61 | -0.12 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.12 | -2.43 | 4.29 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.05 | -1.11 | 10.73 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.35 | -0.34 | 1.62 |
| 11 | br | br2 | 2 | -1 | 53.17 | -1.66 | -1.62 | 2.66 |
| MD | -4.26 | -2.07 | 5.21 | |||||
| MAD | 4.26 | 2.07 | 5.23 | |||||
| RMSD | 5.03 | 2.46 | 6.44 | |||||