Density functional: HCTH
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 | -9.93 | -7.89 | 10.06 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -12.88 | -8.52 | 9.59 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -15.65 | -10.99 | 21.42 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.44 | -2.73 | 10.45 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -5.12 | -4.10 | 17.20 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -7.70 | -4.35 | 25.12 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -14.68 | -8.51 | 6.50 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -13.43 | -6.61 | 13.99 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -11.34 | -5.63 | 17.28 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.17 | -0.15 | 8.23 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.05 | -3.00 | 13.22 |
| MD | -8.85 | -5.68 | 13.91 | |||||
| MAD | 8.85 | 5.68 | 13.91 | |||||
| RMSD | 10.18 | 6.43 | 14.98 | |||||