Density functional: revPBE
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 | -8.33 | -6.31 | -5.45 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -10.33 | -6.17 | -5.32 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -14.01 | -9.83 | -8.37 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -2.73 | -1.85 | 0.18 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -2.76 | -1.69 | 0.21 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -3.98 | -0.95 | 1.01 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -13.10 | -6.16 | -3.57 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -11.12 | -3.99 | -1.76 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -7.96 | -1.99 | 0.53 |
10 | cl | cl2 | 2 | -1 | 59.65 | 0.54 | 0.56 | 2.15 |
11 | br | br2 | 2 | -1 | 53.17 | -0.48 | -0.42 | 1.34 |
MD | -6.75 | -3.53 | -1.73 | |||||
MAD | 6.85 | 3.63 | 2.72 | |||||
RMSD | 8.33 | 4.67 | 3.71 |