Density functional: B3P86
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 | -5.75 | -3.62 | -2.81 | ||
| 2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -1.52 | -0.75 | -0.14 | ||
| 3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -4.45 | -2.55 | -1.71 | ||
| 4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | 0.48 | 1.04 | 1.76 | ||
| 5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -7.56 | -3.90 | -2.86 | ||
| 6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -1.97 | -0.41 | 0.34 | ||
| 7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -2.50 | -0.08 | -0.18 | ||
| 8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 0.14 | 1.35 | 1.26 | ||
| 9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -4.24 | -2.42 | -2.14 | ||
| 10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -1.19 | -0.58 | -0.20 | ||
| 11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -11.17 | -6.30 | -5.63 | ||
| 12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -6.18 | -3.65 | -3.30 | ||
| 13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -8.73 | -6.29 | -5.32 | ||
| 14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -3.97 | -2.91 | -2.35 | ||
| 15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -6.63 | -4.64 | -3.52 | ||
| 16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -2.11 | -1.38 | -0.64 | ||
| 17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -9.32 | -5.11 | -3.65 | ||
| 18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -3.92 | -2.16 | -1.14 | ||
| MD | -4.48 | -2.47 | -1.79 | |||||||||
| MAD | 4.55 | 2.73 | 2.17 | |||||||||
| RMSD | 5.52 | 3.33 | 2.71 | |||||||||