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Amino20x4 results

Density functional: SOGGA11X

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(BJ)
1 ALA_xag ALA_xac -1 1 1.169 0.57 -0.18
2 ALA_xag ALA_xak -1 1 3.049 0.68 -0.26
3 ALA_xag ALA_xai -1 1 3.319 0.86 0.06
4 ALA_xag ALA_xab -1 1 5.044 0.62 0.36
5 ARG_xci ARG_xak -1 1 1.576 -0.78 0.41
6 ARG_xci ARG_xbv -1 1 2.529 0.08 0.55
7 ARG_xci ARG_xbx -1 1 2.800 -0.30 0.20
8 ARG_xci ARG_xby -1 1 6.459 0.29 -0.58
9 ASN_xaf ASN_xaj -1 1 0.388 -0.17 0.01
10 ASN_xaf ASN_xae -1 1 4.109 -0.33 0.12
11 ASN_xaf ASN_xab -1 1 4.760 -0.38 0.26
12 ASN_xaf ASN_xah -1 1 6.532 -0.24 0.36
13 ASP_xaz ASP_xad -1 1 0.157 -1.02 -0.27
14 ASP_xaz ASP_xay -1 1 1.974 -0.19 0.13
15 ASP_xaz ASP_xau -1 1 2.897 0.09 -0.32
16 ASP_xaz ASP_xbc -1 1 3.113 -0.30 -0.11
17 CYS_xai CYS_xah -1 1 0.277 0.37 0.25
18 CYS_xai CYS_xag -1 1 0.979 0.14 -0.15
19 CYS_xai CYS_xao -1 1 0.992 0.24 0.24
20 CYS_xai CYS_xal -1 1 2.373 0.25 -0.20
21 GLN_xai GLN_xan -1 1 0.424 0.36 -0.07
22 GLN_xai GLN_xat -1 1 3.272 -0.24 0.20
23 GLN_xai GLN_xap -1 1 4.045 0.11 0.10
24 GLN_xai GLN_xal -1 1 4.152 0.42 0.18
25 GLU_xbi GLU_xav -1 1 1.335 -0.05 0.50
26 GLU_xbi GLU_xal -1 1 1.545 -0.46 0.62
27 GLU_xbi GLU_xar -1 1 2.939 -0.24 0.78
28 GLU_xbi GLU_xad -1 1 5.216 1.55 0.07
29 GLY_xac GLY_xae -1 1 1.091 -1.06 -0.26
30 GLY_xac GLY_xad -1 1 2.627 -0.43 -0.15
31 GLY_xac GLY_xab -1 1 2.743 -0.92 -0.47
32 GLY_xac GLY_xag -1 1 4.086 -0.10 -0.50
33 HIS_xa HIS_xam -1 1 2.769 -0.44 -0.03
34 HIS_xa HIS_xah -1 1 2.992 -0.67 0.10
35 HIS_xa HIS_xau -1 1 7.318 0.48 0.26
36 HIS_xa HIS_xav -1 1 7.370 -0.15 0.23
37 ILE_xae ILE_xaj -1 1 0.187 -0.48 0.16
38 ILE_xae ILE_xa -1 1 0.595 -0.45 0.04
39 ILE_xae ILE_xag -1 1 0.963 -0.52 -0.10
40 ILE_xae ILE_xak -1 1 0.995 -0.69 -0.24
41 LEU_xap LEU_xad -1 1 0.338 -0.09 -0.07
42 LEU_xap LEU_xae -1 1 1.524 0.26 -0.35
43 LEU_xap LEU_xbb -1 1 1.686 -0.13 -0.22
44 LEU_xap LEU_xa -1 1 1.952 0.31 -0.35
45 LYS_xap LYS_xao -1 1 0.058 -0.00 -0.04
46 LYS_xap LYS_xan -1 1 0.199 -0.01 -0.00
47 LYS_xap LYS_xas -1 1 0.456 0.34 -0.08
48 LYS_xap LYS_xat -1 1 0.540 0.62 -0.20
49 MET_xbf MET_xag -1 1 1.814 -0.48 0.47
50 MET_xbf MET_xbm -1 1 2.459 -0.71 1.05
51 MET_xbf MET_xav -1 1 2.466 -0.48 0.35
52 MET_xbf MET_xbo -1 1 2.896 -0.78 0.72
53 PHE_xaw PHE_xab -1 1 0.872 -0.66 0.32
54 PHE_xaw PHE_xar -1 1 1.719 -0.01 -0.31
55 PHE_xaw PHE_xan -1 1 1.840 -0.37 -0.22
56 PHE_xaw PHE_xal -1 1 1.889 0.30 -0.14
57 PRO_xae PRO_xad -1 1 1.396 -0.16 0.08
58 PRO_xae PRO_xac -1 1 3.211 0.19 -0.16
59 PRO_xae PRO_xaf -1 1 4.187 0.04 -0.23
60 PRO_xae PRO_xab -1 1 6.014 -0.08 -0.22
61 SER_xad SER_xah -1 1 3.026 -0.25 -0.08
62 SER_xad SER_xaf -1 1 3.103 -0.33 -0.14
63 SER_xad SER_xak -1 1 3.513 -0.48 0.01
64 SER_xad SER_xar -1 1 4.183 -1.01 -0.58
65 THR_xa THR_xab -1 1 1.339 0.02 0.30
66 THR_xa THR_xag -1 1 3.080 0.14 -0.18
67 THR_xa THR_xah -1 1 3.506 0.31 -0.01
68 THR_xa THR_xal -1 1 4.224 0.18 -0.16
69 TRP_xao TRP_xag -1 1 1.293 -0.53 0.09
70 TRP_xao TRP_xah -1 1 2.828 0.72 -1.01
71 TRP_xao TRP_xaf -1 1 3.244 1.27 -0.38
72 TRP_xao TRP_xac -1 1 4.057 0.47 -0.34
73 TYR_xag TYR_xar -1 1 0.093 0.08 0.02
74 TYR_xag TYR_xab -1 1 0.903 -0.55 0.37
75 TYR_xag TYR_xah -1 1 1.707 -0.27 -0.17
76 TYR_xag TYR_xan -1 1 1.772 0.05 -0.31
77 VAL_xad VAL_xaj -1 1 0.849 -0.22 -0.30
78 VAL_xad VAL_xah -1 1 0.860 -0.12 -0.28
79 VAL_xad VAL_xaf -1 1 1.355 -0.15 -0.29
80 VAL_xad VAL_xak -1 1 1.484 0.39 -0.32
MD -0.07 -0.01
MAD 0.39 0.26
RMSD 0.50 0.33