Density functional: B1LYP
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 | R20 | P20 | -1 | 1 | -3.3 | 1.87 | 1.57 | 1.68 |
2 | R21 | P20 | -1 | 1 | 4.4 | 1.28 | 1.03 | 1.26 |
3 | R22 | P22 | -1 | 1 | -5.9 | 0.88 | 0.25 | 0.48 |
4 | R25 | P25 | -1 | 1 | -4.8 | 2.60 | 2.08 | 1.92 |
5 | R26 | P26 | -1 | 1 | -2.5 | 2.03 | 1.62 | 1.74 |
6 | R28 | P26 | -1 | 1 | 4.0 | 1.33 | 0.99 | 1.21 |
7 | R29 | P25 | -1 | 1 | 4.5 | 1.91 | 1.37 | 1.41 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.14 | 0.46 | 0.51 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.18 | 0.42 | 0.43 |
10 | R44 | P44 | -1 | 1 | 3.7 | 1.35 | 0.79 | 0.86 |
11 | R45 | P45 | -1 | 1 | 1.2 | 0.73 | 0.64 | 0.52 |
12 | R46 | P46 | -1 | 1 | 3.7 | 1.27 | 0.62 | 0.66 |
13 | R47 | P47 | -1 | 1 | 3.8 | 1.49 | 0.89 | 0.97 |
14 | R48 | P48 | -1 | 1 | 4.4 | 1.63 | 0.78 | 0.78 |
15 | R49 | P49 | -1 | 1 | 4.2 | 0.75 | 0.75 | 0.72 |
16 | R51 | P51 | -1 | 1 | 1.6 | -0.13 | 0.34 | 0.14 |
17 | R52 | P52 | -1 | 1 | 4.2 | 0.79 | 0.77 | 0.74 |
18 | R56 | P56 | -1 | 1 | 5.9 | 1.06 | 1.03 | 1.10 |
19 | R57 | P51 | -1 | 1 | 5.8 | -0.05 | -0.43 | -0.33 |
20 | R60 | P60 | -1 | 1 | 8.6 | 1.00 | 0.45 | 0.63 |
MD | 1.11 | 0.82 | 0.87 | |||||
MAD | 1.12 | 0.86 | 0.91 | |||||
RMSD | 1.31 | 0.98 | 1.03 |