Density functional: N12
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | 3.06 | 4.93 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -3.88 | 0.75 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.13 | -2.27 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 7.28 | 7.91 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 6.98 | 7.89 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | 4.27 | 7.41 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -2.78 | 3.16 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -1.10 | 5.39 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -0.43 | 5.09 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 10.30 | 10.32 |
| 11 | br | br2 | 2 | -1 | 53.17 | 8.46 | 8.51 |
| MD | 2.27 | 5.37 | |||||
| MAD | 5.06 | 5.78 | |||||
| RMSD | 5.89 | 6.42 | |||||