Density functional: X3LYP
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 | -5.82 | -4.78 | -1.99 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -8.39 | -5.66 | -1.02 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.48 | -8.64 | -2.45 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -5.85 | -5.49 | -3.23 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -4.79 | -4.32 | -0.96 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -5.95 | -4.20 | 1.99 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -12.01 | -7.97 | -4.07 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -9.66 | -5.53 | -0.54 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -7.37 | -3.81 | 3.26 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -4.23 | -4.23 | -2.76 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.94 | -3.92 | -1.36 |
| MD | -7.23 | -5.32 | -1.19 | |||||
| MAD | 7.23 | 5.32 | 2.15 | |||||
| RMSD | 7.71 | 5.54 | 2.40 | |||||