Density functional: SCAN
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 | -1.91 | -1.67 | -1.34 | ||
| 2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -0.46 | -0.33 | -0.19 | ||
| 3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -3.50 | -3.30 | -2.96 | ||
| 4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -1.36 | -1.30 | -1.11 | ||
| 5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -4.86 | -4.27 | -3.83 | ||
| 6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -2.52 | -2.25 | -2.01 | ||
| 7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | 2.49 | 2.78 | 3.01 | ||
| 8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 1.56 | 1.72 | 1.81 | ||
| 9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -3.13 | -2.92 | -2.65 | ||
| 10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -3.62 | -3.58 | -3.39 | ||
| 11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -7.15 | -6.35 | -5.83 | ||
| 12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -6.10 | -5.78 | -5.42 | ||
| 13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -5.14 | -4.85 | -4.47 | ||
| 14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -3.74 | -3.56 | -3.41 | ||
| 15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -4.92 | -4.70 | -4.31 | ||
| 16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -3.10 | -3.00 | -2.80 | ||
| 17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -5.69 | -4.89 | -4.40 | ||
| 18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -3.77 | -3.32 | -3.13 | ||
| MD | -3.16 | -2.87 | -2.58 | |||||||||
| MAD | 3.61 | 3.36 | 3.12 | |||||||||
| RMSD | 4.01 | 3.70 | 3.43 | |||||||||