Density functional: B1P86
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 | -4.85 | -3.82 | -3.12 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.45 | -4.33 | -2.68 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.23 | -4.90 | -3.11 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -3.11 | -2.76 | -1.83 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -2.70 | -2.22 | -1.18 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -4.91 | -2.98 | -1.44 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -9.63 | -5.79 | -4.12 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.94 | -3.84 | -2.19 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -7.30 | -3.75 | -1.27 |
10 | cl | cl2 | 2 | -1 | 59.65 | -1.81 | -1.80 | -1.11 |
11 | br | br2 | 2 | -1 | 53.17 | -2.02 | -2.00 | -1.09 |
MD | -5.45 | -3.47 | -2.10 | |||||
MAD | 5.45 | 3.47 | 2.10 | |||||
RMSD | 6.06 | 3.67 | 2.32 |