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 | E1 | P1 | -1 | 1 | 1.49 | -4.29 | -4.20 | -4.58 |
2 | E1 | P2 | -1 | 1 | 23.36 | -4.01 | -4.40 | -4.44 |
3 | E3 | P3 | -1 | 1 | 7.27 | -1.37 | -1.56 | -1.13 |
4 | E4 | P4 | -1 | 1 | 1.06 | 0.20 | 0.01 | -0.10 |
5 | E5 | E4 | -1 | 1 | 1.23 | -1.27 | -0.70 | -0.41 |
6 | E4 | P6 | -1 | 1 | 2.49 | 1.09 | 0.56 | 0.87 |
7 | E7 | P7 | -1 | 1 | 11.15 | 1.87 | 1.51 | 1.53 |
8 | E8 | P8 | -1 | 1 | 22.59 | -4.70 | -4.43 | -2.71 |
9 | E9 | P9 | -1 | 1 | 6.54 | 2.41 | 2.05 | 2.22 |
10 | E10 | P10 | -1 | 1 | 3.80 | -3.89 | -1.97 | -1.17 |
11 | E11 | P11 | -1 | 1 | 1.58 | -12.35 | -5.64 | -3.44 |
12 | E12 | P12 | -1 | 1 | 45.65 | 9.95 | 8.70 | 8.01 |
13 | E13 | P13 | -1 | 1 | 36.85 | 2.16 | 1.11 | 1.90 |
14 | E14 | P14 | -1 | 1 | 24.58 | -0.79 | -0.91 | -0.94 |
15 | E15 | P15 | -1 | 1 | 8.25 | -1.02 | -0.76 | -0.83 |
16 | E16 | P16 | -1 | 1 | 10.02 | -0.92 | -1.09 | -0.84 |
17 | E17 | P17 | -1 | 1 | 28.51 | -3.52 | -2.56 | -2.53 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.85 | -1.19 | -0.37 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.57 | -0.51 | -0.60 |
20 | E20 | P20 | -1 | 1 | 18.12 | -0.62 | -0.78 | -0.71 |
21 | E21 | P21 | -1 | 1 | 1.16 | -0.11 | -0.25 | -0.33 |
22 | E22 | E21 | -1 | 1 | 4.65 | -0.83 | -0.67 | 0.09 |
23 | E23 | P23 | -1 | 1 | 5.54 | -1.00 | -0.74 | -0.53 |
24 | E24 | P24 | -1 | 1 | 12.26 | -1.71 | -1.65 | -1.33 |
25 | E25 | P25 | -1 | 1 | 26.14 | -1.37 | -1.48 | -1.00 |
26 | E26 | P26 | -1 | 1 | 17.14 | -1.22 | -1.62 | -0.92 |
27 | E27 | P27 | -1 | 1 | 66.06 | -6.14 | -4.93 | -4.59 |
28 | E28 | P28 | -1 | 1 | 31.26 | 0.74 | 0.38 | 0.81 |
29 | E29 | P29 | -1 | 1 | 13.05 | -3.30 | -3.11 | -2.19 |
30 | E30 | P30 | -1 | 1 | 9.98 | -0.86 | -1.24 | -1.30 |
31 | E31 | P31 | -1 | 1 | 15.23 | -2.81 | -1.91 | -0.70 |
32 | E32 | P32 | -1 | 1 | 6.64 | -2.80 | -2.42 | -1.60 |
33 | E33 | P33 | -1 | 1 | 8.70 | 2.81 | 1.21 | 0.59 |
34 | E34 | P34 | -1 | 1 | 6.77 | 0.88 | 0.88 | 1.33 |
MD | -1.18 | -1.01 | -0.65 | |||||
MAD | 2.48 | 1.97 | 1.67 | |||||
RMSD | 3.60 | 2.69 | 2.34 |