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Amino20x4 results

Density functional: TPSSh

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 ALA_xag ALA_xac -1 1 1.169 0.44 -0.34 -0.32
2 ALA_xag ALA_xak -1 1 3.049 0.57 -0.47 -0.46
3 ALA_xag ALA_xai -1 1 3.319 0.99 0.04 0.13
4 ALA_xag ALA_xab -1 1 5.044 0.75 0.39 0.48
5 ARG_xci ARG_xak -1 1 1.576 -0.66 0.81 0.70
6 ARG_xci ARG_xbv -1 1 2.529 0.26 0.93 0.83
7 ARG_xci ARG_xbx -1 1 2.800 -0.10 0.51 0.46
8 ARG_xci ARG_xby -1 1 6.459 1.62 0.65 0.74
9 ASN_xaf ASN_xaj -1 1 0.388 0.02 0.10 0.16
10 ASN_xaf ASN_xae -1 1 4.109 -0.31 -0.12 0.12
11 ASN_xaf ASN_xab -1 1 4.760 -0.56 -0.08 0.05
12 ASN_xaf ASN_xah -1 1 6.532 -0.15 0.28 0.40
13 ASP_xaz ASP_xad -1 1 0.157 -0.16 0.62 0.64
14 ASP_xaz ASP_xay -1 1 1.974 -0.63 -0.18 -0.27
15 ASP_xaz ASP_xau -1 1 2.897 -0.07 -0.20 -0.44
16 ASP_xaz ASP_xbc -1 1 3.113 0.28 0.36 0.48
17 CYS_xai CYS_xah -1 1 0.277 0.66 0.28 0.54
18 CYS_xai CYS_xag -1 1 0.979 0.09 -0.16 -0.17
19 CYS_xai CYS_xao -1 1 0.992 0.28 0.06 0.22
20 CYS_xai CYS_xal -1 1 2.373 0.80 0.21 0.37
21 GLN_xai GLN_xan -1 1 0.424 0.28 -0.14 -0.14
22 GLN_xai GLN_xat -1 1 3.272 -0.81 -0.25 -0.30
23 GLN_xai GLN_xap -1 1 4.045 0.16 0.20 0.22
24 GLN_xai GLN_xal -1 1 4.152 0.28 0.07 0.12
25 GLU_xbi GLU_xav -1 1 1.335 -0.32 0.22 0.29
26 GLU_xbi GLU_xal -1 1 1.545 -0.79 0.24 0.36
27 GLU_xbi GLU_xar -1 1 2.939 -0.77 0.19 0.30
28 GLU_xbi GLU_xad -1 1 5.216 1.84 0.26 0.27
29 GLY_xac GLY_xae -1 1 1.091 -0.84 0.03 -0.03
30 GLY_xac GLY_xad -1 1 2.627 -0.41 -0.11 -0.16
31 GLY_xac GLY_xab -1 1 2.743 -0.60 -0.07 -0.14
32 GLY_xac GLY_xag -1 1 4.086 0.03 -0.40 -0.43
33 HIS_xa HIS_xam -1 1 2.769 -0.19 -0.01 0.16
34 HIS_xa HIS_xah -1 1 2.992 -0.39 0.23 0.41
35 HIS_xa HIS_xau -1 1 7.318 0.69 0.37 0.37
36 HIS_xa HIS_xav -1 1 7.370 0.36 0.58 0.81
37 ILE_xae ILE_xaj -1 1 0.187 -0.71 -0.03 -0.02
38 ILE_xae ILE_xa -1 1 0.595 -0.84 -0.22 -0.34
39 ILE_xae ILE_xag -1 1 0.963 -0.46 0.08 -0.03
40 ILE_xae ILE_xak -1 1 0.995 -0.68 -0.13 -0.23
41 LEU_xap LEU_xad -1 1 0.338 -0.17 -0.19 -0.19
42 LEU_xap LEU_xae -1 1 1.524 0.42 -0.19 -0.22
43 LEU_xap LEU_xbb -1 1 1.686 -0.30 -0.42 -0.45
44 LEU_xap LEU_xa -1 1 1.952 0.46 -0.19 -0.21
45 LYS_xap LYS_xao -1 1 0.058 -0.08 -0.19 -0.13
46 LYS_xap LYS_xan -1 1 0.199 -0.02 -0.02 -0.02
47 LYS_xap LYS_xas -1 1 0.456 0.41 0.01 -0.04
48 LYS_xap LYS_xat -1 1 0.540 0.76 -0.09 -0.11
49 MET_xbf MET_xag -1 1 1.814 -1.20 0.02 -0.21
50 MET_xbf MET_xbm -1 1 2.459 -0.87 0.52 0.78
51 MET_xbf MET_xav -1 1 2.466 -0.94 0.11 -0.03
52 MET_xbf MET_xbo -1 1 2.896 -1.00 0.54 0.56
53 PHE_xaw PHE_xab -1 1 0.872 -0.99 0.03 0.05
54 PHE_xaw PHE_xar -1 1 1.719 0.17 -0.10 -0.10
55 PHE_xaw PHE_xan -1 1 1.840 -0.60 -0.22 -0.44
56 PHE_xaw PHE_xal -1 1 1.889 0.77 0.39 0.33
57 PRO_xae PRO_xad -1 1 1.396 -0.43 -0.04 -0.21
58 PRO_xae PRO_xac -1 1 3.211 0.20 -0.18 -0.26
59 PRO_xae PRO_xaf -1 1 4.187 0.14 -0.12 -0.24
60 PRO_xae PRO_xab -1 1 6.014 0.25 0.14 0.09
61 SER_xad SER_xah -1 1 3.026 -0.03 0.18 0.14
62 SER_xad SER_xaf -1 1 3.103 -0.25 0.02 -0.06
63 SER_xad SER_xak -1 1 3.513 -0.12 0.32 0.36
64 SER_xad SER_xar -1 1 4.183 -1.11 -0.53 -0.69
65 THR_xa THR_xab -1 1 1.339 0.10 0.29 0.33
66 THR_xa THR_xag -1 1 3.080 0.06 -0.24 -0.32
67 THR_xa THR_xah -1 1 3.506 0.65 0.08 0.25
68 THR_xa THR_xal -1 1 4.224 0.97 0.42 0.62
69 TRP_xao TRP_xag -1 1 1.293 -0.95 -0.20 -0.29
70 TRP_xao TRP_xah -1 1 2.828 1.41 -0.35 -0.40
71 TRP_xao TRP_xaf -1 1 3.244 1.67 0.09 -0.05
72 TRP_xao TRP_xac -1 1 4.057 0.33 -0.37 -0.50
73 TYR_xag TYR_xar -1 1 0.093 0.11 0.04 0.04
74 TYR_xag TYR_xab -1 1 0.903 -0.79 0.16 0.19
75 TYR_xag TYR_xah -1 1 1.707 -0.47 -0.16 -0.37
76 TYR_xag TYR_xan -1 1 1.772 0.28 -0.05 -0.04
77 VAL_xad VAL_xaj -1 1 0.849 -0.30 -0.26 -0.40
78 VAL_xad VAL_xah -1 1 0.860 0.17 0.11 -0.01
79 VAL_xad VAL_xaf -1 1 1.355 -0.04 -0.10 -0.16
80 VAL_xad VAL_xak -1 1 1.484 0.53 -0.12 -0.20
MD -0.01 0.05 0.05
MAD 0.52 0.23 0.29
RMSD 0.65 0.30 0.35