Density functional: mPW1PW91
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 | -3.93 | -1.68 | -0.25 | ||
| 2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -2.77 | -1.96 | -1.00 | ||
| 3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -2.77 | -0.74 | 0.67 | ||
| 4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -0.74 | -0.15 | 0.90 | ||
| 5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -5.92 | -2.06 | -0.40 | ||
| 6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -3.24 | -1.66 | -0.47 | ||
| 7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -2.92 | -0.33 | -0.20 | ||
| 8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | -3.07 | -1.78 | -1.72 | ||
| 9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -2.85 | -0.92 | -0.37 | ||
| 10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -2.66 | -2.01 | -1.46 | ||
| 11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -9.97 | -4.78 | -3.69 | ||
| 12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -7.88 | -5.23 | -4.53 | ||
| 13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -5.75 | -3.17 | -1.52 | ||
| 14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -4.01 | -2.90 | -1.96 | ||
| 15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -4.36 | -2.25 | -0.48 | ||
| 16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -2.85 | -2.09 | -0.97 | ||
| 17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -6.99 | -2.73 | -0.48 | ||
| 18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -4.59 | -2.94 | -1.36 | ||
| MD | -4.29 | -2.19 | -1.07 | |||||||||
| MAD | 4.29 | 2.19 | 1.25 | |||||||||
| RMSD | 4.82 | 2.55 | 1.69 | |||||||||