Density functional: HSE03
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 | -3.13 | -3.11 | -3.20 |
2 | E1 | P2 | -1 | 1 | 23.36 | -3.92 | -4.01 | -3.94 |
3 | E3 | P3 | -1 | 1 | 7.27 | -3.08 | -3.05 | -2.93 |
4 | E4 | P4 | -1 | 1 | 1.06 | 0.06 | -0.05 | -0.10 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.75 | -0.47 | -0.46 |
6 | E4 | P6 | -1 | 1 | 2.49 | 0.93 | 0.71 | 0.82 |
7 | E7 | P7 | -1 | 1 | 11.15 | -1.67 | -1.73 | -1.63 |
8 | E8 | P8 | -1 | 1 | 22.59 | -1.56 | -1.51 | -1.10 |
9 | E9 | P9 | -1 | 1 | 6.54 | 1.79 | 1.61 | 1.64 |
10 | E10 | P10 | -1 | 1 | 3.80 | -2.21 | -1.28 | -1.29 |
11 | E11 | P11 | -1 | 1 | 1.58 | -6.65 | -3.42 | -3.12 |
12 | E12 | P12 | -1 | 1 | 45.65 | 5.52 | 5.17 | 5.15 |
13 | E13 | P13 | -1 | 1 | 36.85 | 2.94 | 2.35 | 2.35 |
14 | E14 | P14 | -1 | 1 | 24.58 | -0.20 | -0.25 | -0.27 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.39 | -0.30 | -0.35 |
16 | E16 | P16 | -1 | 1 | 10.02 | -2.76 | -2.74 | -2.66 |
17 | E17 | P17 | -1 | 1 | 28.51 | -1.61 | -1.24 | -1.34 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.31 | -0.52 | -0.21 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.20 | -0.18 | -0.21 |
20 | E20 | P20 | -1 | 1 | 18.12 | 0.14 | 0.07 | 0.11 |
21 | E21 | P21 | -1 | 1 | 1.16 | -0.02 | -0.10 | -0.10 |
22 | E22 | E21 | -1 | 1 | 4.65 | 0.10 | 0.14 | 0.35 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.32 | -0.20 | -0.17 |
24 | E24 | P24 | -1 | 1 | 12.26 | -0.38 | -0.36 | -0.32 |
25 | E25 | P25 | -1 | 1 | 26.14 | -1.59 | -1.57 | -1.47 |
26 | E26 | P26 | -1 | 1 | 17.14 | 0.45 | 0.34 | 0.49 |
27 | E27 | P27 | -1 | 1 | 66.06 | -1.25 | -0.90 | -0.91 |
28 | E28 | P28 | -1 | 1 | 31.26 | -0.92 | -0.92 | -0.81 |
29 | E29 | P29 | -1 | 1 | 13.05 | 1.00 | 0.93 | 1.08 |
30 | E30 | P30 | -1 | 1 | 9.98 | 0.10 | -0.05 | -0.09 |
31 | E31 | P31 | -1 | 1 | 15.23 | 1.28 | 1.49 | 1.77 |
32 | E32 | P32 | -1 | 1 | 6.64 | 1.35 | 1.26 | 1.55 |
33 | E33 | P33 | -1 | 1 | 8.70 | 2.43 | 1.50 | 1.59 |
34 | E34 | P34 | -1 | 1 | 6.77 | 1.23 | 1.26 | 1.36 |
MD | -0.40 | -0.33 | -0.25 | |||||
MAD | 1.54 | 1.32 | 1.32 | |||||
RMSD | 2.17 | 1.81 | 1.80 |