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Amino20x4 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 ALA_xag ALA_xac -1 1 1.169 -0.42 -0.52
2 ALA_xag ALA_xak -1 1 3.049 -0.88 -0.99
3 ALA_xag ALA_xai -1 1 3.319 -0.35 -0.38
4 ALA_xag ALA_xab -1 1 5.044 0.05 0.11
5 ARG_xci ARG_xak -1 1 1.576 1.29 1.34
6 ARG_xci ARG_xbv -1 1 2.529 1.05 1.13
7 ARG_xci ARG_xbx -1 1 2.800 0.68 0.65
8 ARG_xci ARG_xby -1 1 6.459 0.45 0.53
9 ASN_xaf ASN_xaj -1 1 0.388 -0.07 0.05
10 ASN_xaf ASN_xae -1 1 4.109 -1.04 -0.72
11 ASN_xaf ASN_xab -1 1 4.760 -0.64 -0.44
12 ASN_xaf ASN_xah -1 1 6.532 -0.44 -0.54
13 ASP_xaz ASP_xad -1 1 0.157 0.28 0.29
14 ASP_xaz ASP_xay -1 1 1.974 -0.45 -0.77
15 ASP_xaz ASP_xau -1 1 2.897 -0.07 -0.64
16 ASP_xaz ASP_xbc -1 1 3.113 -0.44 -0.51
17 CYS_xai CYS_xah -1 1 0.277 -0.23 0.42
18 CYS_xai CYS_xag -1 1 0.979 -0.18 -0.11
19 CYS_xai CYS_xao -1 1 0.992 -0.17 0.17
20 CYS_xai CYS_xal -1 1 2.373 -0.32 0.12
21 GLN_xai GLN_xan -1 1 0.424 -0.53 -0.56
22 GLN_xai GLN_xat -1 1 3.272 -0.61 -0.43
23 GLN_xai GLN_xap -1 1 4.045 -0.56 -0.68
24 GLN_xai GLN_xal -1 1 4.152 -0.68 -0.83
25 GLU_xbi GLU_xav -1 1 1.335 0.07 0.26
26 GLU_xbi GLU_xal -1 1 1.545 0.04 0.24
27 GLU_xbi GLU_xar -1 1 2.939 -0.04 0.15
28 GLU_xbi GLU_xad -1 1 5.216 0.10 -0.19
29 GLY_xac GLY_xae -1 1 1.091 0.29 0.20
30 GLY_xac GLY_xad -1 1 2.627 -0.10 -0.31
31 GLY_xac GLY_xab -1 1 2.743 -0.10 -0.22
32 GLY_xac GLY_xag -1 1 4.086 -0.68 -0.85
33 HIS_xa HIS_xam -1 1 2.769 -0.39 -0.07
34 HIS_xa HIS_xah -1 1 2.992 -0.34 0.04
35 HIS_xa HIS_xau -1 1 7.318 -0.17 -0.47
36 HIS_xa HIS_xav -1 1 7.370 0.22 0.24
37 ILE_xae ILE_xaj -1 1 0.187 -0.01 0.02
38 ILE_xae ILE_xa -1 1 0.595 0.01 0.01
39 ILE_xae ILE_xag -1 1 0.963 0.37 0.11
40 ILE_xae ILE_xak -1 1 0.995 -0.08 -0.26
41 LEU_xap LEU_xad -1 1 0.338 -0.16 -0.16
42 LEU_xap LEU_xae -1 1 1.524 -0.02 -0.13
43 LEU_xap LEU_xbb -1 1 1.686 -0.34 -0.39
44 LEU_xap LEU_xa -1 1 1.952 -0.09 -0.36
45 LYS_xap LYS_xao -1 1 0.058 -0.33 -0.28
46 LYS_xap LYS_xan -1 1 0.199 -0.03 -0.03
47 LYS_xap LYS_xas -1 1 0.456 0.10 0.01
48 LYS_xap LYS_xat -1 1 0.540 -0.18 -0.28
49 MET_xbf MET_xag -1 1 1.814 0.22 -0.20
50 MET_xbf MET_xbm -1 1 2.459 0.10 0.34
51 MET_xbf MET_xav -1 1 2.466 -0.15 -0.44
52 MET_xbf MET_xbo -1 1 2.896 0.13 0.22
53 PHE_xaw PHE_xab -1 1 0.872 0.13 0.37
54 PHE_xaw PHE_xar -1 1 1.719 0.05 -0.00
55 PHE_xaw PHE_xan -1 1 1.840 0.19 -0.07
56 PHE_xaw PHE_xal -1 1 1.889 0.60 0.39
57 PRO_xae PRO_xad -1 1 1.396 0.15 -0.08
58 PRO_xae PRO_xac -1 1 3.211 -0.40 -0.79
59 PRO_xae PRO_xaf -1 1 4.187 -0.33 -0.77
60 PRO_xae PRO_xab -1 1 6.014 -0.20 -0.60
61 SER_xad SER_xah -1 1 3.026 -0.08 -0.24
62 SER_xad SER_xaf -1 1 3.103 -0.13 -0.29
63 SER_xad SER_xak -1 1 3.513 0.24 0.10
64 SER_xad SER_xar -1 1 4.183 -0.53 -0.99
65 THR_xa THR_xab -1 1 1.339 0.27 0.45
66 THR_xa THR_xag -1 1 3.080 -0.41 -0.43
67 THR_xa THR_xah -1 1 3.506 -0.56 -0.19
68 THR_xa THR_xal -1 1 4.224 0.07 0.49
69 TRP_xao TRP_xag -1 1 1.293 -0.02 0.03
70 TRP_xao TRP_xah -1 1 2.828 -0.78 -0.94
71 TRP_xao TRP_xaf -1 1 3.244 0.22 -0.07
72 TRP_xao TRP_xac -1 1 4.057 -0.54 -0.81
73 TYR_xag TYR_xar -1 1 0.093 0.02 -0.00
74 TYR_xag TYR_xab -1 1 0.903 0.18 0.40
75 TYR_xag TYR_xah -1 1 1.707 0.23 -0.04
76 TYR_xag TYR_xan -1 1 1.772 0.06 0.00
77 VAL_xad VAL_xaj -1 1 0.849 -0.01 -0.12
78 VAL_xad VAL_xah -1 1 0.860 0.41 0.10
79 VAL_xad VAL_xaf -1 1 1.355 0.09 0.05
80 VAL_xad VAL_xak -1 1 1.484 -0.07 -0.49
MD -0.09 -0.13
MAD 0.30 0.36
RMSD 0.40 0.47