Density functional: τHCTH
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 | -7.18 | -5.54 | 8.34 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -10.19 | -6.75 | 15.57 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.35 | -7.92 | 28.89 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.16 | -2.44 | 4.93 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.90 | -2.03 | 12.27 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -5.00 | -2.55 | 26.17 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -14.57 | -8.78 | 1.96 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -11.49 | -5.59 | 11.35 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -8.57 | -3.62 | 22.95 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.31 | 0.33 | 4.88 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.72 | -0.68 | 9.73 |
| MD | -6.80 | -4.14 | 13.37 | |||||
| MAD | 6.86 | 4.20 | 13.37 | |||||
| RMSD | 8.24 | 5.03 | 15.91 | |||||