Density functional: τHCTH
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 | 3.44 | 2.99 | 3.12 |
2 | R21 | P20 | -1 | 1 | 4.4 | 2.23 | 1.84 | 2.12 |
3 | R22 | P22 | -1 | 1 | -5.9 | 2.81 | 1.95 | 2.18 |
4 | R25 | P25 | -1 | 1 | -4.8 | 4.44 | 3.61 | 3.44 |
5 | R26 | P26 | -1 | 1 | -2.5 | 3.57 | 3.01 | 3.18 |
6 | R28 | P26 | -1 | 1 | 4.0 | 2.32 | 1.85 | 2.10 |
7 | R29 | P25 | -1 | 1 | 4.5 | 2.94 | 2.13 | 2.21 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.71 | 1.10 | 1.12 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.53 | 0.87 | 0.90 |
10 | R44 | P44 | -1 | 1 | 3.7 | 2.77 | 1.97 | 2.06 |
11 | R45 | P45 | -1 | 1 | 1.2 | 1.58 | 1.36 | 1.14 |
12 | R46 | P46 | -1 | 1 | 3.7 | 2.59 | 1.71 | 1.74 |
13 | R47 | P47 | -1 | 1 | 3.8 | 2.94 | 2.10 | 2.20 |
14 | R48 | P48 | -1 | 1 | 4.4 | 3.16 | 1.98 | 2.00 |
15 | R49 | P49 | -1 | 1 | 4.2 | 1.21 | 1.26 | 1.20 |
16 | R51 | P51 | -1 | 1 | 1.6 | -0.19 | 0.52 | 0.16 |
17 | R52 | P52 | -1 | 1 | 4.2 | 1.28 | 1.31 | 1.26 |
18 | R56 | P56 | -1 | 1 | 5.9 | 1.77 | 1.76 | 1.94 |
19 | R57 | P51 | -1 | 1 | 5.8 | 1.11 | 0.59 | 0.80 |
20 | R60 | P60 | -1 | 1 | 8.6 | 2.11 | 1.43 | 1.73 |
MD | 2.17 | 1.77 | 1.83 | |||||
MAD | 2.18 | 1.77 | 1.83 | |||||
RMSD | 2.44 | 1.93 | 2.00 |