Density functional: PBE1KCIS
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 | -4.29 | -2.97 | 1.46 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.73 | -3.91 | 4.74 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.78 | -5.76 | 8.20 |
4 | sh | h2s2 | 2 | -1 | 67.85 | 0.18 | 0.64 | 3.11 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -1.28 | -0.62 | 4.07 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -3.28 | -1.11 | 9.13 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -6.90 | -2.91 | 0.86 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -6.63 | -2.22 | 3.52 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.75 | -2.05 | 8.58 |
10 | cl | cl2 | 2 | -1 | 59.65 | 1.33 | 1.35 | 2.96 |
11 | br | br2 | 2 | -1 | 53.17 | -0.41 | -0.38 | 3.19 |
MD | -3.87 | -1.81 | 4.53 | |||||
MAD | 4.14 | 2.17 | 4.53 | |||||
RMSD | 5.05 | 2.68 | 5.28 |