Density functional: DSD-PBEP86
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 | 1.10 | 2.78 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | -1.06 | -0.16 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | 0.94 | 2.50 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | -0.75 | 0.10 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -0.12 | 2.12 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | -1.40 | -0.17 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | 4.15 | 5.26 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 1.05 | 1.64 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | 0.75 | 1.79 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | -1.13 | -0.59 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -1.45 | 0.96 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -2.62 | -1.25 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | 0.11 | 2.01 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | -1.71 | -0.68 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | 1.02 | 2.78 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | -0.78 | 0.18 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -0.33 | 2.25 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -1.74 | -0.34 | ||
MD | -0.22 | 1.18 | |||||||||
MAD | 1.23 | 1.53 | |||||||||
RMSD | 1.54 | 2.00 |