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Amino20x4 results

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