Density functional: PKZB
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) | ||
---|---|---|---|---|---|---|---|
1 | ALA_xag | ALA_xac | -1 | 1 | 1.169 | 1.68 | -0.16 |
2 | ALA_xag | ALA_xak | -1 | 1 | 3.049 | 0.16 | -0.92 |
3 | ALA_xag | ALA_xai | -1 | 1 | 3.319 | 0.17 | -0.53 |
4 | ALA_xag | ALA_xab | -1 | 1 | 5.044 | -0.12 | -0.34 |
5 | ARG_xci | ARG_xak | -1 | 1 | 1.576 | -0.89 | -0.38 |
6 | ARG_xci | ARG_xbv | -1 | 1 | 2.529 | -1.32 | -2.22 |
7 | ARG_xci | ARG_xbx | -1 | 1 | 2.800 | -0.98 | -0.88 |
8 | ARG_xci | ARG_xby | -1 | 1 | 6.459 | 0.19 | -0.80 |
9 | ASN_xaf | ASN_xaj | -1 | 1 | 0.388 | -1.11 | -0.01 |
10 | ASN_xaf | ASN_xae | -1 | 1 | 4.109 | -1.87 | 0.92 |
11 | ASN_xaf | ASN_xab | -1 | 1 | 4.760 | -1.84 | 0.60 |
12 | ASN_xaf | ASN_xah | -1 | 1 | 6.532 | -3.06 | 0.78 |
13 | ASP_xaz | ASP_xad | -1 | 1 | 0.157 | -0.91 | 2.49 |
14 | ASP_xaz | ASP_xay | -1 | 1 | 1.974 | 0.06 | 0.45 |
15 | ASP_xaz | ASP_xau | -1 | 1 | 2.897 | 1.12 | -0.90 |
16 | ASP_xaz | ASP_xbc | -1 | 1 | 3.113 | -0.79 | 2.27 |
17 | CYS_xai | CYS_xah | -1 | 1 | 0.277 | 0.59 | 0.42 |
18 | CYS_xai | CYS_xag | -1 | 1 | 0.979 | -0.11 | 0.14 |
19 | CYS_xai | CYS_xao | -1 | 1 | 0.992 | 0.46 | 0.17 |
20 | CYS_xai | CYS_xal | -1 | 1 | 2.373 | -0.27 | 0.22 |
21 | GLN_xai | GLN_xan | -1 | 1 | 0.424 | 0.13 | -0.78 |
22 | GLN_xai | GLN_xat | -1 | 1 | 3.272 | 0.27 | 0.00 |
23 | GLN_xai | GLN_xap | -1 | 1 | 4.045 | -0.55 | 0.25 |
24 | GLN_xai | GLN_xal | -1 | 1 | 4.152 | -0.54 | 0.13 |
25 | GLU_xbi | GLU_xav | -1 | 1 | 1.335 | -0.62 | 0.33 |
26 | GLU_xbi | GLU_xal | -1 | 1 | 1.545 | -1.22 | 0.52 |
27 | GLU_xbi | GLU_xar | -1 | 1 | 2.939 | -1.33 | 0.53 |
28 | GLU_xbi | GLU_xad | -1 | 1 | 5.216 | 0.46 | -1.03 |
29 | GLY_xac | GLY_xae | -1 | 1 | 1.091 | -1.35 | -0.02 |
30 | GLY_xac | GLY_xad | -1 | 1 | 2.627 | -1.14 | -0.00 |
31 | GLY_xac | GLY_xab | -1 | 1 | 2.743 | -1.54 | -0.79 |
32 | GLY_xac | GLY_xag | -1 | 1 | 4.086 | -1.05 | -0.80 |
33 | HIS_xa | HIS_xam | -1 | 1 | 2.769 | -2.13 | -0.05 |
34 | HIS_xa | HIS_xah | -1 | 1 | 2.992 | -1.41 | 0.65 |
35 | HIS_xa | HIS_xau | -1 | 1 | 7.318 | -2.92 | -0.41 |
36 | HIS_xa | HIS_xav | -1 | 1 | 7.370 | -1.98 | 0.67 |
37 | ILE_xae | ILE_xaj | -1 | 1 | 0.187 | -0.34 | 0.54 |
38 | ILE_xae | ILE_xa | -1 | 1 | 0.595 | 0.09 | -0.26 |
39 | ILE_xae | ILE_xag | -1 | 1 | 0.963 | -0.64 | 0.17 |
40 | ILE_xae | ILE_xak | -1 | 1 | 0.995 | -0.81 | 0.10 |
41 | LEU_xap | LEU_xad | -1 | 1 | 0.338 | -0.12 | -0.15 |
42 | LEU_xap | LEU_xae | -1 | 1 | 1.524 | 0.55 | -0.37 |
43 | LEU_xap | LEU_xbb | -1 | 1 | 1.686 | 0.03 | -0.31 |
44 | LEU_xap | LEU_xa | -1 | 1 | 1.952 | 0.96 | -0.31 |
45 | LYS_xap | LYS_xao | -1 | 1 | 0.058 | -0.20 | -0.16 |
46 | LYS_xap | LYS_xan | -1 | 1 | 0.199 | -0.04 | 0.01 |
47 | LYS_xap | LYS_xas | -1 | 1 | 0.456 | 0.45 | -0.27 |
48 | LYS_xap | LYS_xat | -1 | 1 | 0.540 | 0.32 | -0.67 |
49 | MET_xbf | MET_xag | -1 | 1 | 1.814 | 0.38 | 0.25 |
50 | MET_xbf | MET_xbm | -1 | 1 | 2.459 | -1.34 | 0.92 |
51 | MET_xbf | MET_xav | -1 | 1 | 2.466 | -1.25 | 0.42 |
52 | MET_xbf | MET_xbo | -1 | 1 | 2.896 | -1.18 | 1.13 |
53 | PHE_xaw | PHE_xab | -1 | 1 | 0.872 | 0.59 | 0.70 |
54 | PHE_xaw | PHE_xar | -1 | 1 | 1.719 | 1.78 | 0.38 |
55 | PHE_xaw | PHE_xan | -1 | 1 | 1.840 | 0.78 | 0.47 |
56 | PHE_xaw | PHE_xal | -1 | 1 | 1.889 | 0.71 | 0.36 |
57 | PRO_xae | PRO_xad | -1 | 1 | 1.396 | 0.04 | 0.33 |
58 | PRO_xae | PRO_xac | -1 | 1 | 3.211 | -1.26 | -0.14 |
59 | PRO_xae | PRO_xaf | -1 | 1 | 4.187 | -1.07 | 0.01 |
60 | PRO_xae | PRO_xab | -1 | 1 | 6.014 | -1.68 | 0.14 |
61 | SER_xad | SER_xah | -1 | 1 | 3.026 | -0.51 | 0.13 |
62 | SER_xad | SER_xaf | -1 | 1 | 3.103 | -0.44 | 0.02 |
63 | SER_xad | SER_xak | -1 | 1 | 3.513 | -0.96 | 0.96 |
64 | SER_xad | SER_xar | -1 | 1 | 4.183 | -0.81 | -0.38 |
65 | THR_xa | THR_xab | -1 | 1 | 1.339 | -0.74 | 1.90 |
66 | THR_xa | THR_xag | -1 | 1 | 3.080 | -0.38 | -0.35 |
67 | THR_xa | THR_xah | -1 | 1 | 3.506 | -1.22 | 0.90 |
68 | THR_xa | THR_xal | -1 | 1 | 4.224 | -0.43 | 1.44 |
69 | TRP_xao | TRP_xag | -1 | 1 | 1.293 | 0.87 | -0.00 |
70 | TRP_xao | TRP_xah | -1 | 1 | 2.828 | 1.63 | -0.58 |
71 | TRP_xao | TRP_xaf | -1 | 1 | 3.244 | 1.56 | -0.39 |
72 | TRP_xao | TRP_xac | -1 | 1 | 4.057 | 0.29 | -0.91 |
73 | TYR_xag | TYR_xar | -1 | 1 | 0.093 | 0.01 | 0.02 |
74 | TYR_xag | TYR_xab | -1 | 1 | 0.903 | 0.57 | 0.70 |
75 | TYR_xag | TYR_xah | -1 | 1 | 1.707 | 0.87 | 0.55 |
76 | TYR_xag | TYR_xan | -1 | 1 | 1.772 | 1.81 | 0.40 |
77 | VAL_xad | VAL_xaj | -1 | 1 | 0.849 | 0.58 | -0.56 |
78 | VAL_xad | VAL_xah | -1 | 1 | 0.860 | -0.40 | -0.37 |
79 | VAL_xad | VAL_xaf | -1 | 1 | 1.355 | 0.83 | -0.07 |
80 | VAL_xad | VAL_xak | -1 | 1 | 1.484 | 0.89 | -0.30 |
MD | -0.31 | 0.09 | |||||
MAD | 0.86 | 0.53 | |||||
RMSD | 1.07 | 0.73 |