Density functional: BMK
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 | -9.52 | -6.63 | -5.97 | ||
| 2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -4.66 | -3.68 | -3.10 | ||
| 3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -6.06 | -3.43 | -2.76 | ||
| 4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -1.58 | -0.83 | -0.13 | ||
| 5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -8.78 | -4.07 | -3.55 | ||
| 6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -3.70 | -1.86 | -1.26 | ||
| 7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -5.94 | -2.61 | -3.63 | ||
| 8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | -1.63 | -0.03 | -0.57 | ||
| 9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -3.98 | -1.52 | -1.94 | ||
| 10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | 0.90 | 1.77 | 1.80 | ||
| 11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -8.80 | -2.49 | -3.32 | ||
| 12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -2.46 | 0.86 | 0.26 | ||
| 13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -9.09 | -5.78 | -4.96 | ||
| 14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -2.55 | -1.22 | -0.70 | ||
| 15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -8.00 | -5.29 | -4.21 | ||
| 16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -1.59 | -0.64 | 0.09 | ||
| 17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -10.03 | -5.07 | -3.76 | ||
| 18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -2.85 | -1.19 | 0.09 | ||
| MD | -5.02 | -2.43 | -2.09 | |||||||||
| MAD | 5.12 | 2.72 | 2.34 | |||||||||
| RMSD | 5.99 | 3.33 | 2.94 | |||||||||