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Amino20x4 results

Density functional: revPBE

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 0.76 -0.49 -0.51
2 ALA_xag ALA_xak -1 1 3.049 0.56 -1.13 -1.12
3 ALA_xag ALA_xai -1 1 3.319 0.91 -0.49 -0.40
4 ALA_xag ALA_xab -1 1 5.044 0.56 -0.08 0.03
5 ARG_xci ARG_xak -1 1 1.576 -0.55 1.29 1.22
6 ARG_xci ARG_xbv -1 1 2.529 0.57 1.06 0.98
7 ARG_xci ARG_xbx -1 1 2.800 0.04 0.78 0.65
8 ARG_xci ARG_xby -1 1 6.459 1.88 0.28 0.41
9 ASN_xaf ASN_xaj -1 1 0.388 -0.17 -0.04 0.04
10 ASN_xaf ASN_xae -1 1 4.109 -1.42 -0.97 -0.55
11 ASN_xaf ASN_xab -1 1 4.760 -1.51 -0.58 -0.34
12 ASN_xaf ASN_xah -1 1 6.532 -1.66 -0.38 -0.40
13 ASP_xaz ASP_xad -1 1 0.157 -1.25 0.51 0.52
14 ASP_xaz ASP_xay -1 1 1.974 -1.35 -0.35 -0.59
15 ASP_xaz ASP_xau -1 1 2.897 -0.02 -0.02 -0.56
16 ASP_xaz ASP_xbc -1 1 3.113 -1.12 -0.30 -0.20
17 CYS_xai CYS_xah -1 1 0.277 0.82 -0.16 0.54
18 CYS_xai CYS_xag -1 1 0.979 0.07 -0.30 -0.23
19 CYS_xai CYS_xao -1 1 0.992 0.36 -0.16 0.22
20 CYS_xai CYS_xal -1 1 2.373 0.82 -0.27 0.24
21 GLN_xai GLN_xan -1 1 0.424 0.30 -0.58 -0.56
22 GLN_xai GLN_xat -1 1 3.272 -0.99 -0.57 -0.42
23 GLN_xai GLN_xap -1 1 4.045 -0.56 -0.54 -0.54
24 GLN_xai GLN_xal -1 1 4.152 -0.31 -0.57 -0.59
25 GLU_xbi GLU_xav -1 1 1.335 -0.77 -0.01 0.21
26 GLU_xbi GLU_xal -1 1 1.545 -1.56 -0.01 0.23
27 GLU_xbi GLU_xar -1 1 2.939 -1.62 -0.11 0.11
28 GLU_xbi GLU_xad -1 1 5.216 2.16 -0.06 -0.25
29 GLY_xac GLY_xae -1 1 1.091 -1.13 0.36 0.22
30 GLY_xac GLY_xad -1 1 2.627 -0.89 -0.12 -0.34
31 GLY_xac GLY_xab -1 1 2.743 -0.90 -0.08 -0.22
32 GLY_xac GLY_xag -1 1 4.086 -0.27 -0.85 -0.94
33 HIS_xa HIS_xam -1 1 2.769 -0.68 -0.30 0.01
34 HIS_xa HIS_xah -1 1 2.992 -1.07 -0.12 0.27
35 HIS_xa HIS_xau -1 1 7.318 -0.32 -0.10 -0.29
36 HIS_xa HIS_xav -1 1 7.370 -0.32 0.33 0.45
37 ILE_xae ILE_xaj -1 1 0.187 -1.03 0.03 0.03
38 ILE_xae ILE_xa -1 1 0.595 -0.79 0.03 -0.06
39 ILE_xae ILE_xag -1 1 0.963 -0.66 0.41 0.12
40 ILE_xae ILE_xak -1 1 0.995 -1.00 0.02 -0.20
41 LEU_xap LEU_xad -1 1 0.338 -0.15 -0.14 -0.14
42 LEU_xap LEU_xae -1 1 1.524 0.82 -0.11 -0.22
43 LEU_xap LEU_xbb -1 1 1.686 -0.23 -0.36 -0.43
44 LEU_xap LEU_xa -1 1 1.952 0.80 -0.10 -0.29
45 LYS_xap LYS_xao -1 1 0.058 -0.22 -0.38 -0.31
46 LYS_xap LYS_xan -1 1 0.199 -0.04 -0.04 -0.03
47 LYS_xap LYS_xas -1 1 0.456 0.69 0.10 -0.01
48 LYS_xap LYS_xat -1 1 0.540 1.00 -0.26 -0.33
49 MET_xbf MET_xag -1 1 1.814 -1.73 0.37 -0.12
50 MET_xbf MET_xbm -1 1 2.459 -2.00 0.44 0.72
51 MET_xbf MET_xav -1 1 2.466 -1.88 0.04 -0.30
52 MET_xbf MET_xbo -1 1 2.896 -2.10 0.47 0.52
53 PHE_xaw PHE_xab -1 1 0.872 -1.12 0.19 0.38
54 PHE_xaw PHE_xar -1 1 1.719 0.56 0.03 0.04
55 PHE_xaw PHE_xan -1 1 1.840 -0.59 0.11 -0.26
56 PHE_xaw PHE_xal -1 1 1.889 1.11 0.66 0.49
57 PRO_xae PRO_xad -1 1 1.396 -0.70 0.16 -0.18
58 PRO_xae PRO_xac -1 1 3.211 -0.36 -0.48 -0.81
59 PRO_xae PRO_xaf -1 1 4.187 -0.47 -0.36 -0.78
60 PRO_xae PRO_xab -1 1 6.014 -0.53 -0.11 -0.49
61 SER_xad SER_xah -1 1 3.026 -0.49 -0.00 -0.14
62 SER_xad SER_xaf -1 1 3.103 -0.63 -0.08 -0.26
63 SER_xad SER_xak -1 1 3.513 -0.78 0.29 0.18
64 SER_xad SER_xar -1 1 4.183 -1.73 -0.46 -0.91
65 THR_xa THR_xab -1 1 1.339 -0.40 0.25 0.38
66 THR_xa THR_xag -1 1 3.080 -0.08 -0.58 -0.61
67 THR_xa THR_xah -1 1 3.506 0.16 -0.62 -0.19
68 THR_xa THR_xal -1 1 4.224 0.81 0.02 0.48
69 TRP_xao TRP_xag -1 1 1.293 -0.93 -0.01 -0.06
70 TRP_xao TRP_xah -1 1 2.828 1.94 -1.00 -1.02
71 TRP_xao TRP_xaf -1 1 3.244 2.39 -0.16 -0.30
72 TRP_xao TRP_xac -1 1 4.057 0.45 -0.73 -0.96
73 TYR_xag TYR_xar -1 1 0.093 0.08 -0.00 -0.01
74 TYR_xag TYR_xab -1 1 0.903 -0.94 0.25 0.44
75 TYR_xag TYR_xah -1 1 1.707 -0.46 0.15 -0.22
76 TYR_xag TYR_xan -1 1 1.772 0.65 0.03 0.05
77 VAL_xad VAL_xaj -1 1 0.849 0.03 0.01 -0.17
78 VAL_xad VAL_xah -1 1 0.860 0.28 0.45 0.10
79 VAL_xad VAL_xaf -1 1 1.355 0.26 0.11 0.01
80 VAL_xad VAL_xak -1 1 1.484 0.74 -0.04 -0.39
MD -0.25 -0.08 -0.11
MAD 0.81 0.31 0.37
RMSD 0.99 0.43 0.46