Density functional: revTPSS
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 | 2.27 | 2.06 | 2.12 |
2 | R21 | P20 | -1 | 1 | 4.4 | 1.81 | 1.64 | 1.77 |
3 | R22 | P22 | -1 | 1 | -5.9 | 1.57 | 1.14 | 1.28 |
4 | R25 | P25 | -1 | 1 | -4.8 | 2.80 | 2.43 | 2.35 |
5 | R26 | P26 | -1 | 1 | -2.5 | 2.29 | 1.99 | 2.05 |
6 | R28 | P26 | -1 | 1 | 4.0 | 1.91 | 1.68 | 1.81 |
7 | R29 | P25 | -1 | 1 | 4.5 | 1.86 | 1.48 | 1.51 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.69 | 0.94 | 0.95 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.92 | 1.07 | 1.06 |
10 | R44 | P44 | -1 | 1 | 3.7 | 1.94 | 1.54 | 1.58 |
11 | R45 | P45 | -1 | 1 | 1.2 | 1.35 | 1.29 | 1.21 |
12 | R46 | P46 | -1 | 1 | 3.7 | 1.73 | 1.25 | 1.28 |
13 | R47 | P47 | -1 | 1 | 3.8 | 2.10 | 1.67 | 1.71 |
14 | R48 | P48 | -1 | 1 | 4.4 | 2.00 | 1.37 | 1.38 |
15 | R49 | P49 | -1 | 1 | 4.2 | 1.41 | 1.40 | 1.38 |
16 | R51 | P51 | -1 | 1 | 1.6 | 0.83 | 1.17 | 1.03 |
17 | R52 | P52 | -1 | 1 | 4.2 | 1.44 | 1.42 | 1.40 |
18 | R56 | P56 | -1 | 1 | 5.9 | 1.44 | 1.40 | 1.43 |
19 | R57 | P51 | -1 | 1 | 5.8 | 1.14 | 0.87 | 0.93 |
20 | R60 | P60 | -1 | 1 | 8.6 | 1.80 | 1.39 | 1.51 |
MD | 1.67 | 1.46 | 1.49 | |||||
MAD | 1.67 | 1.46 | 1.49 | |||||
RMSD | 1.74 | 1.51 | 1.54 |