Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
# | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
---|---|---|---|---|---|---|
1 | geh3 | ge2h6 | 2 | -1 | 73.82 | -4.22 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -4.55 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.54 |
4 | sh | h2s2 | 2 | -1 | 67.85 | 6.45 |
5 | seh | h2se2 | 2 | -1 | 58.37 | 7.06 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -2.78 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.06 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -3.35 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.51 |
10 | cl | cl2 | 2 | -1 | 59.65 | -5.42 |
11 | br | br2 | 2 | -1 | 53.17 | -2.71 |
MD | -2.42 | |||||
MAD | 4.88 | |||||
RMSD | 5.21 |