Density functional: TPSSh
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 | f2s-cbh22 | f2s | cbh22 | -1 | 1 | 1 | 57.17 | -6.73 | -4.67 | -3.72 | ||
| 2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -5.77 | -5.02 | -4.31 | ||
| 3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -4.94 | -3.10 | -2.13 | ||
| 4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -3.00 | -2.46 | -1.64 | ||
| 5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -9.06 | -5.52 | -4.34 | ||
| 6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -6.68 | -5.18 | -4.28 | ||
| 7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -2.11 | 0.24 | 0.31 | ||
| 8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | -3.57 | -2.39 | -2.36 | ||
| 9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -5.06 | -3.31 | -2.85 | ||
| 10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -4.41 | -3.82 | -3.32 | ||
| 11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -11.96 | -7.22 | -6.32 | ||
| 12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -9.96 | -7.52 | -6.92 | ||
| 13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -10.19 | -7.83 | -6.72 | ||
| 14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -8.78 | -7.76 | -7.08 | ||
| 15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -6.85 | -4.93 | -3.68 | ||
| 16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -5.31 | -4.61 | -3.76 | ||
| 17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -11.50 | -7.48 | -5.88 | ||
| 18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -9.04 | -7.38 | -6.23 | ||
| MD | -6.94 | -5.00 | -4.18 | |||||||||
| MAD | 6.94 | 5.02 | 4.21 | |||||||||
| RMSD | 7.50 | 5.46 | 4.63 | |||||||||