Density functional: SCAN
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 | -3.75 | -3.77 | -3.77 |
2 | E1 | P2 | -1 | 1 | 23.36 | -1.70 | -1.69 | -1.70 |
3 | E3 | P3 | -1 | 1 | 7.27 | -1.59 | -1.55 | -1.55 |
4 | E4 | P4 | -1 | 1 | 1.06 | 0.10 | 0.04 | 0.06 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.21 | -0.14 | -0.13 |
6 | E4 | P6 | -1 | 1 | 2.49 | 0.77 | 0.73 | 0.72 |
7 | E7 | P7 | -1 | 1 | 11.15 | -0.29 | -0.24 | -0.27 |
8 | E8 | P8 | -1 | 1 | 22.59 | -1.11 | -1.12 | -1.00 |
9 | E9 | P9 | -1 | 1 | 6.54 | 2.29 | 2.22 | 2.23 |
10 | E10 | P10 | -1 | 1 | 3.80 | -0.60 | -0.39 | -0.33 |
11 | E11 | P11 | -1 | 1 | 1.58 | -2.63 | -1.68 | -1.47 |
12 | E12 | P12 | -1 | 1 | 45.65 | 6.22 | 6.25 | 6.13 |
13 | E13 | P13 | -1 | 1 | 36.85 | 3.21 | 3.10 | 3.05 |
14 | E14 | P14 | -1 | 1 | 24.58 | -0.71 | -0.71 | -0.74 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.75 | -0.74 | -0.73 |
16 | E16 | P16 | -1 | 1 | 10.02 | -1.10 | -1.05 | -1.07 |
17 | E17 | P17 | -1 | 1 | 28.51 | -1.69 | -1.66 | -1.62 |
18 | E18 | P18 | -1 | 1 | 11.68 | 0.23 | 0.20 | 0.25 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.24 | -0.24 | -0.24 |
20 | E20 | P20 | -1 | 1 | 18.12 | 0.85 | 0.84 | 0.84 |
21 | E21 | P21 | -1 | 1 | 1.16 | 0.05 | 0.03 | 0.03 |
22 | E22 | E21 | -1 | 1 | 4.65 | -0.14 | -0.11 | -0.09 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.83 | -0.79 | -0.80 |
24 | E24 | P24 | -1 | 1 | 12.26 | -1.68 | -1.67 | -1.66 |
25 | E25 | P25 | -1 | 1 | 26.14 | -1.48 | -1.43 | -1.44 |
26 | E26 | P26 | -1 | 1 | 17.14 | -0.91 | -0.87 | -0.91 |
27 | E27 | P27 | -1 | 1 | 66.06 | -4.47 | -4.50 | -4.38 |
28 | E28 | P28 | -1 | 1 | 31.26 | -0.67 | -0.57 | -0.64 |
29 | E29 | P29 | -1 | 1 | 13.05 | -0.21 | -0.30 | -0.21 |
30 | E30 | P30 | -1 | 1 | 9.98 | -0.36 | -0.39 | -0.42 |
31 | E31 | P31 | -1 | 1 | 15.23 | 0.52 | 0.50 | 0.65 |
32 | E32 | P32 | -1 | 1 | 6.64 | 1.68 | 1.60 | 1.73 |
33 | E33 | P33 | -1 | 1 | 8.70 | -0.81 | -1.05 | -1.04 |
34 | E34 | P34 | -1 | 1 | 6.77 | 2.16 | 2.18 | 2.19 |
MD | -0.29 | -0.26 | -0.24 | |||||
MAD | 1.35 | 1.30 | 1.30 | |||||
RMSD | 1.91 | 1.87 | 1.85 |