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Amino20x4 results

Density functional: τHCTHhyb

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 0.40 -0.40 -0.36
2 ALA_xag ALA_xak -1 1 3.049 0.53 -0.45 -0.42
3 ALA_xag ALA_xai -1 1 3.319 0.92 0.08 0.11
4 ALA_xag ALA_xab -1 1 5.044 0.76 0.40 0.50
5 ARG_xci ARG_xak -1 1 1.576 -0.40 0.80 0.75
6 ARG_xci ARG_xbv -1 1 2.529 0.48 1.02 0.93
7 ARG_xci ARG_xbx -1 1 2.800 -0.07 0.55 0.42
8 ARG_xci ARG_xby -1 1 6.459 1.44 0.57 0.55
9 ASN_xaf ASN_xaj -1 1 0.388 0.04 0.27 0.25
10 ASN_xaf ASN_xae -1 1 4.109 -0.51 -0.31 -0.04
11 ASN_xaf ASN_xab -1 1 4.760 -0.71 -0.19 -0.04
12 ASN_xaf ASN_xah -1 1 6.532 -0.42 0.27 0.20
13 ASP_xaz ASP_xad -1 1 0.157 -0.59 0.22 0.17
14 ASP_xaz ASP_xay -1 1 1.974 -0.88 -0.46 -0.56
15 ASP_xaz ASP_xau -1 1 2.897 -0.32 -0.47 -0.75
16 ASP_xaz ASP_xbc -1 1 3.113 -0.24 -0.11 -0.06
17 CYS_xai CYS_xah -1 1 0.277 0.69 0.07 0.57
18 CYS_xai CYS_xag -1 1 0.979 0.25 0.02 -0.06
19 CYS_xai CYS_xao -1 1 0.992 0.30 -0.01 0.33
20 CYS_xai CYS_xal -1 1 2.373 0.69 -0.02 0.21
21 GLN_xai GLN_xan -1 1 0.424 0.17 -0.29 -0.27
22 GLN_xai GLN_xat -1 1 3.272 -0.77 -0.50 -0.34
23 GLN_xai GLN_xap -1 1 4.045 -0.16 -0.24 -0.20
24 GLN_xai GLN_xal -1 1 4.152 -0.03 -0.33 -0.30
25 GLU_xbi GLU_xav -1 1 1.335 -0.21 0.15 0.33
26 GLU_xbi GLU_xal -1 1 1.545 -0.72 0.16 0.36
27 GLU_xbi GLU_xar -1 1 2.939 -0.62 0.24 0.41
28 GLU_xbi GLU_xad -1 1 5.216 1.71 0.39 0.22
29 GLY_xac GLY_xae -1 1 1.091 -0.91 0.02 -0.10
30 GLY_xac GLY_xad -1 1 2.627 -0.52 -0.04 -0.22
31 GLY_xac GLY_xab -1 1 2.743 -0.74 -0.18 -0.28
32 GLY_xac GLY_xag -1 1 4.086 -0.13 -0.44 -0.52
33 HIS_xa HIS_xam -1 1 2.769 -0.21 0.10 0.23
34 HIS_xa HIS_xah -1 1 2.992 -0.54 -0.02 0.23
35 HIS_xa HIS_xau -1 1 7.318 0.45 0.51 0.24
36 HIS_xa HIS_xav -1 1 7.370 0.15 0.48 0.52
37 ILE_xae ILE_xaj -1 1 0.187 -0.66 -0.03 -0.01
38 ILE_xae ILE_xa -1 1 0.595 -0.65 -0.12 -0.15
39 ILE_xae ILE_xag -1 1 0.963 -0.48 0.20 -0.04
40 ILE_xae ILE_xak -1 1 0.995 -0.74 -0.08 -0.27
41 LEU_xap LEU_xad -1 1 0.338 -0.18 -0.14 -0.14
42 LEU_xap LEU_xae -1 1 1.524 0.49 -0.04 -0.14
43 LEU_xap LEU_xbb -1 1 1.686 -0.29 -0.30 -0.35
44 LEU_xap LEU_xa -1 1 1.952 0.31 -0.26 -0.36
45 LYS_xap LYS_xao -1 1 0.058 -0.13 -0.23 -0.16
46 LYS_xap LYS_xan -1 1 0.199 -0.02 -0.02 -0.01
47 LYS_xap LYS_xas -1 1 0.456 0.42 0.09 -0.01
48 LYS_xap LYS_xat -1 1 0.540 0.71 -0.08 -0.12
49 MET_xbf MET_xag -1 1 1.814 -1.32 -0.12 -0.37
50 MET_xbf MET_xbm -1 1 2.459 -1.14 0.28 0.72
51 MET_xbf MET_xav -1 1 2.466 -1.10 -0.02 -0.29
52 MET_xbf MET_xbo -1 1 2.896 -1.19 0.24 0.32
53 PHE_xaw PHE_xab -1 1 0.872 -0.73 -0.03 0.26
54 PHE_xaw PHE_xar -1 1 1.719 0.23 -0.19 -0.09
55 PHE_xaw PHE_xan -1 1 1.840 -0.38 -0.00 -0.23
56 PHE_xaw PHE_xal -1 1 1.889 0.76 0.43 0.30
57 PRO_xae PRO_xad -1 1 1.396 -0.39 0.18 -0.12
58 PRO_xae PRO_xac -1 1 3.211 0.06 -0.03 -0.27
59 PRO_xae PRO_xaf -1 1 4.187 -0.06 0.05 -0.30
60 PRO_xae PRO_xab -1 1 6.014 -0.03 0.20 -0.17
61 SER_xad SER_xah -1 1 3.026 -0.27 0.00 -0.09
62 SER_xad SER_xaf -1 1 3.103 -0.39 -0.06 -0.19
63 SER_xad SER_xak -1 1 3.513 -0.36 0.26 0.14
64 SER_xad SER_xar -1 1 4.183 -1.45 -0.68 -0.99
65 THR_xa THR_xab -1 1 1.339 0.23 0.56 0.53
66 THR_xa THR_xag -1 1 3.080 0.15 -0.14 -0.16
67 THR_xa THR_xah -1 1 3.506 0.57 0.05 0.26
68 THR_xa THR_xal -1 1 4.224 0.94 0.38 0.58
69 TRP_xao TRP_xag -1 1 1.293 -0.74 -0.18 -0.11
70 TRP_xao TRP_xah -1 1 2.828 1.19 -0.53 -0.55
71 TRP_xao TRP_xaf -1 1 3.244 1.74 0.22 0.08
72 TRP_xao TRP_xac -1 1 4.057 0.36 -0.32 -0.47
73 TYR_xag TYR_xar -1 1 0.093 0.09 0.03 0.02
74 TYR_xag TYR_xab -1 1 0.903 -0.63 0.00 0.29
75 TYR_xag TYR_xah -1 1 1.707 -0.27 0.06 -0.17
76 TYR_xag TYR_xan -1 1 1.772 0.29 -0.19 -0.09
77 VAL_xad VAL_xaj -1 1 0.849 -0.25 -0.22 -0.32
78 VAL_xad VAL_xah -1 1 0.860 0.08 0.25 -0.06
79 VAL_xad VAL_xaf -1 1 1.355 -0.02 -0.11 -0.17
80 VAL_xad VAL_xak -1 1 1.484 0.31 -0.16 -0.40
MD -0.07 0.01 -0.01
MAD 0.52 0.23 0.29
RMSD 0.65 0.31 0.35