Density functional: N12SX
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | E1 | P1 | -1 | 1 | 1.49 | -3.10 | -3.16 |
2 | E1 | P2 | -1 | 1 | 23.36 | -3.76 | -3.77 |
3 | E3 | P3 | -1 | 1 | 7.27 | -3.57 | -3.44 |
4 | E4 | P4 | -1 | 1 | 1.06 | -0.01 | -0.16 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.80 | -0.54 |
6 | E4 | P6 | -1 | 1 | 2.49 | 0.90 | 0.77 |
7 | E7 | P7 | -1 | 1 | 11.15 | -2.96 | -2.91 |
8 | E8 | P8 | -1 | 1 | 22.59 | -0.66 | -0.28 |
9 | E9 | P9 | -1 | 1 | 6.54 | 1.84 | 1.66 |
10 | E10 | P10 | -1 | 1 | 3.80 | -2.48 | -1.62 |
11 | E11 | P11 | -1 | 1 | 1.58 | -7.09 | -3.63 |
12 | E12 | P12 | -1 | 1 | 45.65 | 3.64 | 3.33 |
13 | E13 | P13 | -1 | 1 | 36.85 | 3.40 | 2.82 |
14 | E14 | P14 | -1 | 1 | 24.58 | -1.39 | -1.47 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.37 | -0.33 |
16 | E16 | P16 | -1 | 1 | 10.02 | -3.20 | -3.10 |
17 | E17 | P17 | -1 | 1 | 28.51 | -1.03 | -0.78 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.52 | -0.42 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.24 | -0.24 |
20 | E20 | P20 | -1 | 1 | 18.12 | 1.09 | 1.07 |
21 | E21 | P21 | -1 | 1 | 1.16 | 0.03 | -0.03 |
22 | E22 | E21 | -1 | 1 | 4.65 | 1.40 | 1.59 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.25 | -0.13 |
24 | E24 | P24 | -1 | 1 | 12.26 | -0.25 | -0.19 |
25 | E25 | P25 | -1 | 1 | 26.14 | -1.79 | -1.67 |
26 | E26 | P26 | -1 | 1 | 17.14 | 0.60 | 0.63 |
27 | E27 | P27 | -1 | 1 | 66.06 | 0.62 | 0.94 |
28 | E28 | P28 | -1 | 1 | 31.26 | -2.92 | -2.80 |
29 | E29 | P29 | -1 | 1 | 13.05 | 2.32 | 2.36 |
30 | E30 | P30 | -1 | 1 | 9.98 | 0.38 | 0.19 |
31 | E31 | P31 | -1 | 1 | 15.23 | 2.40 | 2.83 |
32 | E32 | P32 | -1 | 1 | 6.64 | 2.99 | 3.16 |
33 | E33 | P33 | -1 | 1 | 8.70 | 2.53 | 1.76 |
34 | E34 | P34 | -1 | 1 | 6.77 | 1.25 | 1.35 |
MD | -0.32 | -0.18 | |||||
MAD | 1.82 | 1.62 | |||||
RMSD | 2.36 | 2.03 |