Density functional: B1B95
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 | -3.00 | -2.94 | -3.10 |
2 | E1 | P2 | -1 | 1 | 23.36 | -4.40 | -4.57 | -4.49 |
3 | E3 | P3 | -1 | 1 | 7.27 | -3.35 | -3.35 | -3.19 |
4 | E4 | P4 | -1 | 1 | 1.06 | -0.03 | -0.15 | -0.23 |
5 | E5 | E4 | -1 | 1 | 1.23 | -0.86 | -0.42 | -0.44 |
6 | E4 | P6 | -1 | 1 | 2.49 | 0.95 | 0.59 | 0.78 |
7 | E7 | P7 | -1 | 1 | 11.15 | -2.03 | -2.22 | -2.05 |
8 | E8 | P8 | -1 | 1 | 22.59 | -2.85 | -2.70 | -2.13 |
9 | E9 | P9 | -1 | 1 | 6.54 | 1.64 | 1.39 | 1.43 |
10 | E10 | P10 | -1 | 1 | 3.80 | -2.36 | -0.89 | -1.04 |
11 | E11 | P11 | -1 | 1 | 1.58 | -5.75 | -0.91 | -0.87 |
12 | E12 | P12 | -1 | 1 | 45.65 | 2.65 | 1.93 | 1.97 |
13 | E13 | P13 | -1 | 1 | 36.85 | 3.13 | 2.19 | 2.43 |
14 | E14 | P14 | -1 | 1 | 24.58 | -0.88 | -0.98 | -0.99 |
15 | E15 | P15 | -1 | 1 | 8.25 | -0.69 | -0.51 | -0.62 |
16 | E16 | P16 | -1 | 1 | 10.02 | -2.95 | -2.97 | -2.85 |
17 | E17 | P17 | -1 | 1 | 28.51 | -1.95 | -1.31 | -1.52 |
18 | E18 | P18 | -1 | 1 | 11.68 | -0.94 | -1.27 | -0.76 |
19 | E19 | E20 | -1 | 1 | 4.58 | -0.32 | -0.27 | -0.33 |
20 | E20 | P20 | -1 | 1 | 18.12 | 0.33 | 0.22 | 0.29 |
21 | E21 | P21 | -1 | 1 | 1.16 | 0.02 | -0.11 | -0.08 |
22 | E22 | E21 | -1 | 1 | 4.65 | -0.43 | -0.37 | -0.11 |
23 | E23 | P23 | -1 | 1 | 5.54 | -0.68 | -0.52 | -0.49 |
24 | E24 | P24 | -1 | 1 | 12.26 | -1.04 | -0.99 | -0.92 |
25 | E25 | P25 | -1 | 1 | 26.14 | -2.73 | -2.73 | -2.55 |
26 | E26 | P26 | -1 | 1 | 17.14 | -0.37 | -0.61 | -0.30 |
27 | E27 | P27 | -1 | 1 | 66.06 | -2.36 | -1.67 | -1.76 |
28 | E28 | P28 | -1 | 1 | 31.26 | -1.62 | -1.71 | -1.50 |
29 | E29 | P29 | -1 | 1 | 13.05 | -0.42 | -0.42 | -0.19 |
30 | E30 | P30 | -1 | 1 | 9.98 | -0.35 | -0.56 | -0.62 |
31 | E31 | P31 | -1 | 1 | 15.23 | -0.07 | 0.37 | 0.75 |
32 | E32 | P32 | -1 | 1 | 6.64 | 0.07 | -0.00 | 0.46 |
33 | E33 | P33 | -1 | 1 | 8.70 | 1.45 | 0.03 | 0.34 |
34 | E34 | P34 | -1 | 1 | 6.77 | 1.44 | 1.46 | 1.62 |
MD | -0.90 | -0.79 | -0.68 | |||||
MAD | 1.59 | 1.28 | 1.27 | |||||
RMSD | 2.09 | 1.69 | 1.65 |