Density functional: MN12L
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(BJ) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | f2s-cbh22 | f2s | cbh22 | -1 | 1 | 1 | 57.17 | -7.72 | -7.02 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | 5.07 | 5.32 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -8.45 | -7.81 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | 6.85 | 7.08 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -9.10 | -7.97 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | 4.79 | 5.23 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | -9.02 | -8.62 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 0.77 | 0.93 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -6.32 | -5.99 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | 7.73 | 7.86 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -9.42 | -8.30 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | 4.48 | 4.92 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -1.89 | -1.05 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | 11.71 | 12.02 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -7.24 | -6.48 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | 7.89 | 8.16 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -6.69 | -5.24 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | 6.95 | 7.52 | ||
MD | -0.53 | 0.03 | |||||||||
MAD | 6.78 | 6.53 | |||||||||
RMSD | 7.26 | 7.01 |