Density functional: O3LYP
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 | -3.93 | -3.89 | -4.07 |
2 | E1 | P2 | -1 | 1 | 23.36 | -4.84 | -5.00 | -4.94 |
3 | E3 | P3 | -1 | 1 | 7.27 | -3.38 | -3.36 | -3.16 |
4 | E4 | P4 | -1 | 1 | 1.06 | 0.17 | 0.01 | -0.08 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.89 | -0.43 | -0.38 |
6 | E4 | P6 | -1 | 1 | 2.49 | 1.13 | 0.75 | 0.94 |
7 | E7 | P7 | -1 | 1 | 11.15 | -2.33 | -2.49 | -2.36 |
8 | E8 | P8 | -1 | 1 | 22.59 | -1.89 | -1.77 | -0.97 |
9 | E9 | P9 | -1 | 1 | 6.54 | 2.19 | 1.91 | 1.96 |
10 | E10 | P10 | -1 | 1 | 3.80 | -2.74 | -1.19 | -1.10 |
11 | E11 | P11 | -1 | 1 | 1.58 | -9.05 | -3.89 | -3.13 |
12 | E12 | P12 | -1 | 1 | 45.65 | 4.89 | 4.21 | 4.06 |
13 | E13 | P13 | -1 | 1 | 36.85 | 3.39 | 2.42 | 2.56 |
14 | E14 | P14 | -1 | 1 | 24.58 | -0.18 | -0.28 | -0.30 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.48 | -0.31 | -0.39 |
16 | E16 | P16 | -1 | 1 | 10.02 | -3.25 | -3.25 | -3.12 |
17 | E17 | P17 | -1 | 1 | 28.51 | -2.08 | -1.44 | -1.55 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.87 | -1.21 | -0.65 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.43 | -0.38 | -0.44 |
20 | E20 | P20 | -1 | 1 | 18.12 | 0.06 | -0.05 | 0.01 |
21 | E21 | P21 | -1 | 1 | 1.16 | 0.00 | -0.13 | -0.13 |
22 | E22 | E21 | -1 | 1 | 4.65 | 0.63 | 0.70 | 1.08 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.50 | -0.32 | -0.24 |
24 | E24 | P24 | -1 | 1 | 12.26 | -0.40 | -0.36 | -0.26 |
25 | E25 | P25 | -1 | 1 | 26.14 | -2.21 | -2.19 | -1.99 |
26 | E26 | P26 | -1 | 1 | 17.14 | 0.72 | 0.51 | 0.81 |
27 | E27 | P27 | -1 | 1 | 66.06 | -1.92 | -1.25 | -1.20 |
28 | E28 | P28 | -1 | 1 | 31.26 | -1.42 | -1.47 | -1.27 |
29 | E29 | P29 | -1 | 1 | 13.05 | 0.77 | 0.71 | 1.05 |
30 | E30 | P30 | -1 | 1 | 9.98 | -0.05 | -0.29 | -0.38 |
31 | E31 | P31 | -1 | 1 | 15.23 | 1.22 | 1.63 | 2.23 |
32 | E32 | P32 | -1 | 1 | 6.64 | 1.65 | 1.55 | 2.12 |
33 | E33 | P33 | -1 | 1 | 8.70 | 3.17 | 1.67 | 1.75 |
34 | E34 | P34 | -1 | 1 | 6.77 | 1.88 | 1.91 | 2.11 |
MD | -0.62 | -0.50 | -0.34 | |||||
MAD | 1.90 | 1.56 | 1.55 | |||||
RMSD | 2.64 | 2.04 | 2.00 |