Density functional: revTPSS0
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 | 2.48 | 2.33 | 2.40 |
2 | R21 | P20 | -1 | 1 | 4.4 | 1.21 | 1.10 | 1.22 |
3 | R22 | P22 | -1 | 1 | -5.9 | 0.91 | 0.59 | 0.71 |
4 | R25 | P25 | -1 | 1 | -4.8 | 2.76 | 2.45 | 2.41 |
5 | R26 | P26 | -1 | 1 | -2.5 | 2.54 | 2.29 | 2.37 |
6 | R28 | P26 | -1 | 1 | 4.0 | 1.27 | 1.11 | 1.22 |
7 | R29 | P25 | -1 | 1 | 4.5 | 1.28 | 0.98 | 1.02 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.21 | 0.44 | 0.44 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.32 | 0.43 | 0.46 |
10 | R44 | P44 | -1 | 1 | 3.7 | 1.40 | 1.08 | 1.14 |
11 | R45 | P45 | -1 | 1 | 1.2 | 0.86 | 0.83 | 0.77 |
12 | R46 | P46 | -1 | 1 | 3.7 | 1.30 | 0.90 | 0.94 |
13 | R47 | P47 | -1 | 1 | 3.8 | 1.55 | 1.21 | 1.27 |
14 | R48 | P48 | -1 | 1 | 4.4 | 1.50 | 0.98 | 1.01 |
15 | R49 | P49 | -1 | 1 | 4.2 | 0.83 | 0.82 | 0.81 |
16 | R51 | P51 | -1 | 1 | 1.6 | 0.23 | 0.51 | 0.38 |
17 | R52 | P52 | -1 | 1 | 4.2 | 0.84 | 0.81 | 0.80 |
18 | R56 | P56 | -1 | 1 | 5.9 | 0.98 | 0.91 | 0.97 |
19 | R57 | P51 | -1 | 1 | 5.8 | 0.61 | 0.40 | 0.45 |
20 | R60 | P60 | -1 | 1 | 8.6 | 1.29 | 0.95 | 1.07 |
MD | 1.22 | 1.06 | 1.09 | |||||
MAD | 1.22 | 1.06 | 1.09 | |||||
RMSD | 1.40 | 1.21 | 1.25 |