Density functional: N12SX
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | 1.29 | 2.97 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -3.03 | 1.59 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -4.24 | 0.90 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 3.63 | 4.75 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 0.99 | 2.49 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.19 | 1.38 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -2.85 | 1.68 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.28 | 0.72 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.20 | 1.49 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 4.26 | 4.87 |
| 11 | br | br2 | 2 | -1 | 53.17 | 1.58 | 2.54 |
| MD | -0.82 | 2.31 | |||||
| MAD | 2.96 | 2.31 | |||||
| RMSD | 3.20 | 2.67 | |||||