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Amino20x4 results

Density functional: O3LYP

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 0.77 -0.14 -0.11
2 ALA_xag ALA_xak -1 1 3.049 0.81 -0.32 -0.29
3 ALA_xag ALA_xai -1 1 3.319 1.31 0.34 0.36
4 ALA_xag ALA_xab -1 1 5.044 1.23 0.82 0.94
5 ARG_xci ARG_xak -1 1 1.576 -0.43 1.00 0.96
6 ARG_xci ARG_xbv -1 1 2.529 0.71 1.35 1.29
7 ARG_xci ARG_xbx -1 1 2.800 -0.04 0.67 0.57
8 ARG_xci ARG_xby -1 1 6.459 2.26 1.25 1.24
9 ASN_xaf ASN_xaj -1 1 0.388 -0.13 0.12 0.11
10 ASN_xaf ASN_xae -1 1 4.109 -0.42 -0.19 0.09
11 ASN_xaf ASN_xab -1 1 4.760 -0.71 -0.12 0.03
12 ASN_xaf ASN_xah -1 1 6.532 -0.34 0.42 0.35
13 ASP_xaz ASP_xad -1 1 0.157 -0.58 0.35 0.27
14 ASP_xaz ASP_xay -1 1 1.974 -0.71 -0.24 -0.35
15 ASP_xaz ASP_xau -1 1 2.897 -0.09 -0.26 -0.59
16 ASP_xaz ASP_xbc -1 1 3.113 0.12 0.28 0.29
17 CYS_xai CYS_xah -1 1 0.277 0.74 0.08 0.61
18 CYS_xai CYS_xag -1 1 0.979 0.26 -0.01 -0.11
19 CYS_xai CYS_xao -1 1 0.992 0.36 0.03 0.40
20 CYS_xai CYS_xal -1 1 2.373 0.82 0.02 0.23
21 GLN_xai GLN_xan -1 1 0.424 0.32 -0.23 -0.17
22 GLN_xai GLN_xat -1 1 3.272 -0.71 -0.37 -0.18
23 GLN_xai GLN_xap -1 1 4.045 0.29 0.22 0.27
24 GLN_xai GLN_xal -1 1 4.152 0.34 -0.00 0.04
25 GLU_xbi GLU_xav -1 1 1.335 -0.38 0.06 0.25
26 GLU_xbi GLU_xal -1 1 1.545 -0.92 0.12 0.34
27 GLU_xbi GLU_xar -1 1 2.939 -0.76 0.25 0.44
28 GLU_xbi GLU_xad -1 1 5.216 2.38 0.81 0.64
29 GLY_xac GLY_xae -1 1 1.091 -1.23 -0.17 -0.30
30 GLY_xac GLY_xad -1 1 2.627 -0.58 -0.05 -0.26
31 GLY_xac GLY_xab -1 1 2.743 -1.01 -0.36 -0.47
32 GLY_xac GLY_xag -1 1 4.086 -0.04 -0.41 -0.50
33 HIS_xa HIS_xam -1 1 2.769 -0.27 0.07 0.22
34 HIS_xa HIS_xah -1 1 2.992 -0.49 0.13 0.40
35 HIS_xa HIS_xau -1 1 7.318 0.78 0.79 0.49
36 HIS_xa HIS_xav -1 1 7.370 0.64 1.02 1.07
37 ILE_xae ILE_xaj -1 1 0.187 -0.84 -0.11 -0.09
38 ILE_xae ILE_xa -1 1 0.595 -0.88 -0.25 -0.29
39 ILE_xae ILE_xag -1 1 0.963 -0.56 0.22 -0.06
40 ILE_xae ILE_xak -1 1 0.995 -0.93 -0.17 -0.40
41 LEU_xap LEU_xad -1 1 0.338 -0.17 -0.14 -0.13
42 LEU_xap LEU_xae -1 1 1.524 0.71 0.09 -0.01
43 LEU_xap LEU_xbb -1 1 1.686 -0.28 -0.31 -0.37
44 LEU_xap LEU_xa -1 1 1.952 0.63 -0.01 -0.14
45 LYS_xap LYS_xao -1 1 0.058 -0.11 -0.23 -0.15
46 LYS_xap LYS_xan -1 1 0.199 -0.02 -0.02 -0.02
47 LYS_xap LYS_xas -1 1 0.456 0.53 0.13 0.04
48 LYS_xap LYS_xat -1 1 0.540 0.90 -0.01 -0.05
49 MET_xbf MET_xag -1 1 1.814 -1.34 0.05 -0.22
50 MET_xbf MET_xbm -1 1 2.459 -1.22 0.41 0.94
51 MET_xbf MET_xav -1 1 2.466 -1.19 0.04 -0.25
52 MET_xbf MET_xbo -1 1 2.896 -1.27 0.41 0.50
53 PHE_xaw PHE_xab -1 1 0.872 -0.96 -0.09 0.21
54 PHE_xaw PHE_xar -1 1 1.719 0.46 0.03 0.09
55 PHE_xaw PHE_xan -1 1 1.840 -0.41 0.05 -0.22
56 PHE_xaw PHE_xal -1 1 1.889 0.96 0.60 0.42
57 PRO_xae PRO_xad -1 1 1.396 -0.47 0.15 -0.18
58 PRO_xae PRO_xac -1 1 3.211 0.15 -0.01 -0.27
59 PRO_xae PRO_xaf -1 1 4.187 0.10 0.16 -0.21
60 PRO_xae PRO_xab -1 1 6.014 0.13 0.33 -0.05
61 SER_xad SER_xah -1 1 3.026 -0.21 0.10 -0.01
62 SER_xad SER_xaf -1 1 3.103 -0.38 -0.02 -0.17
63 SER_xad SER_xak -1 1 3.513 -0.25 0.42 0.30
64 SER_xad SER_xar -1 1 4.183 -1.53 -0.68 -1.02
65 THR_xa THR_xab -1 1 1.339 0.29 0.63 0.60
66 THR_xa THR_xag -1 1 3.080 0.43 0.10 0.06
67 THR_xa THR_xah -1 1 3.506 0.87 0.26 0.49
68 THR_xa THR_xal -1 1 4.224 1.28 0.64 0.85
69 TRP_xao TRP_xag -1 1 1.293 -0.87 -0.18 -0.12
70 TRP_xao TRP_xah -1 1 2.828 1.70 -0.26 -0.33
71 TRP_xao TRP_xaf -1 1 3.244 2.33 0.60 0.38
72 TRP_xao TRP_xac -1 1 4.057 0.62 -0.13 -0.32
73 TYR_xag TYR_xar -1 1 0.093 0.10 0.03 0.02
74 TYR_xag TYR_xab -1 1 0.903 -0.80 0.01 0.29
75 TYR_xag TYR_xah -1 1 1.707 -0.30 0.09 -0.18
76 TYR_xag TYR_xan -1 1 1.772 0.56 0.06 0.13
77 VAL_xad VAL_xaj -1 1 0.849 -0.21 -0.19 -0.30
78 VAL_xad VAL_xah -1 1 0.860 0.20 0.36 0.02
79 VAL_xad VAL_xaf -1 1 1.355 0.10 -0.01 -0.07
80 VAL_xad VAL_xak -1 1 1.484 0.64 0.07 -0.20
MD 0.03 0.13 0.10
MAD 0.66 0.27 0.33
RMSD 0.83 0.40 0.44