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Amino20x4 results

Density functional: BP86

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 0.16 -0.94 -0.85
2 ALA_xag ALA_xak -1 1 3.049 0.47 -0.98 -0.86
3 ALA_xag ALA_xai -1 1 3.319 1.05 -0.32 -0.07
4 ALA_xag ALA_xab -1 1 5.044 0.77 0.25 0.42
5 ARG_xci ARG_xak -1 1 1.576 -0.39 1.60 1.34
6 ARG_xci ARG_xbv -1 1 2.529 0.68 1.55 1.40
7 ARG_xci ARG_xbx -1 1 2.800 0.08 0.88 0.80
8 ARG_xci ARG_xby -1 1 6.459 1.65 0.25 0.48
9 ASN_xaf ASN_xaj -1 1 0.388 0.17 0.21 0.37
10 ASN_xaf ASN_xae -1 1 4.109 -0.42 -0.18 0.16
11 ASN_xaf ASN_xab -1 1 4.760 -0.59 0.09 0.23
12 ASN_xaf ASN_xah -1 1 6.532 0.00 0.63 0.75
13 ASP_xaz ASP_xad -1 1 0.157 -0.29 0.91 0.75
14 ASP_xaz ASP_xay -1 1 1.974 -1.07 -0.36 -0.61
15 ASP_xaz ASP_xau -1 1 2.897 -0.45 -0.59 -0.96
16 ASP_xaz ASP_xbc -1 1 3.113 -0.03 0.12 0.23
17 CYS_xai CYS_xah -1 1 0.277 0.63 0.07 0.50
18 CYS_xai CYS_xag -1 1 0.979 0.19 -0.14 -0.16
19 CYS_xai CYS_xao -1 1 0.992 0.27 -0.08 0.23
20 CYS_xai CYS_xal -1 1 2.373 0.99 0.08 0.39
21 GLN_xai GLN_xan -1 1 0.424 0.11 -0.42 -0.44
22 GLN_xai GLN_xat -1 1 3.272 -1.18 -0.37 -0.52
23 GLN_xai GLN_xap -1 1 4.045 -0.13 -0.07 -0.07
24 GLN_xai GLN_xal -1 1 4.152 -0.01 -0.27 -0.25
25 GLU_xbi GLU_xav -1 1 1.335 -0.47 0.28 0.32
26 GLU_xbi GLU_xal -1 1 1.545 -0.97 0.41 0.51
27 GLU_xbi GLU_xar -1 1 2.939 -0.91 0.42 0.50
28 GLU_xbi GLU_xad -1 1 5.216 2.06 -0.12 0.01
29 GLY_xac GLY_xae -1 1 1.091 -0.68 0.54 0.39
30 GLY_xac GLY_xad -1 1 2.627 -0.41 0.02 -0.06
31 GLY_xac GLY_xab -1 1 2.743 -0.49 0.21 0.12
32 GLY_xac GLY_xag -1 1 4.086 0.05 -0.58 -0.53
33 HIS_xa HIS_xam -1 1 2.769 0.06 0.28 0.55
34 HIS_xa HIS_xah -1 1 2.992 -0.45 0.41 0.60
35 HIS_xa HIS_xau -1 1 7.318 1.00 0.60 0.61
36 HIS_xa HIS_xav -1 1 7.370 0.59 0.78 1.14
37 ILE_xae ILE_xaj -1 1 0.187 -0.80 0.12 0.09
38 ILE_xae ILE_xa -1 1 0.595 -0.95 -0.06 -0.29
39 ILE_xae ILE_xag -1 1 0.963 -0.40 0.32 0.16
40 ILE_xae ILE_xak -1 1 0.995 -0.75 0.01 -0.15
41 LEU_xap LEU_xad -1 1 0.338 -0.21 -0.23 -0.21
42 LEU_xap LEU_xae -1 1 1.524 0.50 -0.33 -0.34
43 LEU_xap LEU_xbb -1 1 1.686 -0.37 -0.53 -0.55
44 LEU_xap LEU_xa -1 1 1.952 0.38 -0.60 -0.51
45 LYS_xap LYS_xao -1 1 0.058 -0.17 -0.34 -0.23
46 LYS_xap LYS_xan -1 1 0.199 -0.02 -0.02 -0.02
47 LYS_xap LYS_xas -1 1 0.456 0.49 -0.00 -0.08
48 LYS_xap LYS_xat -1 1 0.540 0.80 -0.36 -0.32
49 MET_xbf MET_xag -1 1 1.814 -1.78 0.02 -0.47
50 MET_xbf MET_xbm -1 1 2.459 -1.18 0.81 1.08
51 MET_xbf MET_xav -1 1 2.466 -1.13 0.38 0.03
52 MET_xbf MET_xbo -1 1 2.896 -1.30 0.87 0.75
53 PHE_xaw PHE_xab -1 1 0.872 -1.33 0.06 0.05
54 PHE_xaw PHE_xar -1 1 1.719 -0.08 -0.55 -0.45
55 PHE_xaw PHE_xan -1 1 1.840 -0.82 -0.23 -0.59
56 PHE_xaw PHE_xal -1 1 1.889 0.87 0.32 0.28
57 PRO_xae PRO_xad -1 1 1.396 -0.49 0.14 -0.19
58 PRO_xae PRO_xac -1 1 3.211 0.37 -0.19 -0.20
59 PRO_xae PRO_xaf -1 1 4.187 0.25 -0.06 -0.20
60 PRO_xae PRO_xab -1 1 6.014 0.39 0.26 0.18
61 SER_xad SER_xah -1 1 3.026 -0.10 0.19 0.13
62 SER_xad SER_xaf -1 1 3.103 -0.31 0.09 -0.07
63 SER_xad SER_xak -1 1 3.513 -0.04 0.56 0.59
64 SER_xad SER_xar -1 1 4.183 -1.37 -0.55 -0.82
65 THR_xa THR_xab -1 1 1.339 0.40 0.79 0.73
66 THR_xa THR_xag -1 1 3.080 0.13 -0.23 -0.33
67 THR_xa THR_xah -1 1 3.506 0.91 0.19 0.42
68 THR_xa THR_xal -1 1 4.224 1.31 0.54 0.84
69 TRP_xao TRP_xag -1 1 1.293 -1.34 -0.29 -0.47
70 TRP_xao TRP_xah -1 1 2.828 1.15 -1.38 -1.21
71 TRP_xao TRP_xaf -1 1 3.244 1.70 -0.64 -0.58
72 TRP_xao TRP_xac -1 1 4.057 0.23 -0.76 -0.86
73 TYR_xag TYR_xar -1 1 0.093 0.12 0.03 0.04
74 TYR_xag TYR_xab -1 1 0.903 -1.14 0.12 0.15
75 TYR_xag TYR_xah -1 1 1.707 -0.69 -0.19 -0.53
76 TYR_xag TYR_xan -1 1 1.772 0.03 -0.54 -0.42
77 VAL_xad VAL_xaj -1 1 0.849 -0.43 -0.34 -0.54
78 VAL_xad VAL_xah -1 1 0.860 0.30 0.23 0.07
79 VAL_xad VAL_xaf -1 1 1.355 -0.10 -0.16 -0.27
80 VAL_xad VAL_xak -1 1 1.484 0.42 -0.51 -0.54
MD -0.06 0.03 0.02
MAD 0.60 0.39 0.44
RMSD 0.77 0.51 0.54