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Amino20x4 results

Density functional: PW91

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 0.11 -0.32
2 ALA_xag ALA_xak -1 1 3.049 0.32 -0.29
3 ALA_xag ALA_xai -1 1 3.319 0.84 0.32
4 ALA_xag ALA_xab -1 1 5.044 0.79 0.62
5 ARG_xci ARG_xak -1 1 1.576 -0.21 0.69
6 ARG_xci ARG_xbv -1 1 2.529 0.61 1.03
7 ARG_xci ARG_xbx -1 1 2.800 0.04 0.43
8 ARG_xci ARG_xby -1 1 6.459 1.46 1.00
9 ASN_xaf ASN_xaj -1 1 0.388 0.08 0.16
10 ASN_xaf ASN_xae -1 1 4.109 -0.29 -0.06
11 ASN_xaf ASN_xab -1 1 4.760 -0.45 -0.14
12 ASN_xaf ASN_xah -1 1 6.532 0.21 0.47
13 ASP_xaz ASP_xad -1 1 0.157 0.03 0.43
14 ASP_xaz ASP_xay -1 1 1.974 -0.81 -0.63
15 ASP_xaz ASP_xau -1 1 2.897 -0.50 -0.71
16 ASP_xaz ASP_xbc -1 1 3.113 0.32 0.38
17 CYS_xai CYS_xah -1 1 0.277 0.64 0.56
18 CYS_xai CYS_xag -1 1 0.979 0.28 0.12
19 CYS_xai CYS_xao -1 1 0.992 0.30 0.23
20 CYS_xai CYS_xal -1 1 2.373 0.96 0.74
21 GLN_xai GLN_xan -1 1 0.424 0.11 -0.11
22 GLN_xai GLN_xat -1 1 3.272 -0.90 -0.57
23 GLN_xai GLN_xap -1 1 4.045 0.10 0.18
24 GLN_xai GLN_xal -1 1 4.152 0.14 0.06
25 GLU_xbi GLU_xav -1 1 1.335 -0.26 0.09
26 GLU_xbi GLU_xal -1 1 1.545 -0.64 0.04
27 GLU_xbi GLU_xar -1 1 2.939 -0.59 0.04
28 GLU_xbi GLU_xad -1 1 5.216 1.74 0.82
29 GLY_xac GLY_xae -1 1 1.091 -0.54 -0.08
30 GLY_xac GLY_xad -1 1 2.627 -0.32 -0.20
31 GLY_xac GLY_xab -1 1 2.743 -0.51 -0.25
32 GLY_xac GLY_xag -1 1 4.086 -0.07 -0.35
33 HIS_xa HIS_xam -1 1 2.769 -0.02 0.16
34 HIS_xa HIS_xah -1 1 2.992 -0.36 0.13
35 HIS_xa HIS_xau -1 1 7.318 0.90 0.64
36 HIS_xa HIS_xav -1 1 7.370 0.64 0.96
37 ILE_xae ILE_xaj -1 1 0.187 -0.60 -0.18
38 ILE_xae ILE_xa -1 1 0.595 -0.80 -0.50
39 ILE_xae ILE_xag -1 1 0.963 -0.21 0.05
40 ILE_xae ILE_xak -1 1 0.995 -0.59 -0.33
41 LEU_xap LEU_xad -1 1 0.338 -0.18 -0.21
42 LEU_xap LEU_xae -1 1 1.524 0.31 -0.06
43 LEU_xap LEU_xbb -1 1 1.686 -0.42 -0.53
44 LEU_xap LEU_xa -1 1 1.952 0.24 -0.12
45 LYS_xap LYS_xao -1 1 0.058 -0.18 -0.21
46 LYS_xap LYS_xan -1 1 0.199 -0.01 -0.01
47 LYS_xap LYS_xas -1 1 0.456 0.39 0.12
48 LYS_xap LYS_xat -1 1 0.540 0.62 0.06
49 MET_xbf MET_xag -1 1 1.814 -1.39 -0.84
50 MET_xbf MET_xbm -1 1 2.459 -0.77 0.10
51 MET_xbf MET_xav -1 1 2.466 -0.83 -0.31
52 MET_xbf MET_xbo -1 1 2.896 -0.79 0.08
53 PHE_xaw PHE_xab -1 1 0.872 -0.91 -0.31
54 PHE_xaw PHE_xar -1 1 1.719 0.03 -0.10
55 PHE_xaw PHE_xan -1 1 1.840 -0.54 -0.51
56 PHE_xaw PHE_xal -1 1 1.889 0.83 0.57
57 PRO_xae PRO_xad -1 1 1.396 -0.41 -0.31
58 PRO_xae PRO_xac -1 1 3.211 0.45 0.13
59 PRO_xae PRO_xaf -1 1 4.187 0.30 0.03
60 PRO_xae PRO_xab -1 1 6.014 0.43 0.32
61 SER_xad SER_xah -1 1 3.026 -0.07 0.02
62 SER_xad SER_xaf -1 1 3.103 -0.26 -0.17
63 SER_xad SER_xak -1 1 3.513 0.03 0.29
64 SER_xad SER_xar -1 1 4.183 -1.29 -1.05
65 THR_xa THR_xab -1 1 1.339 0.61 0.66
66 THR_xa THR_xag -1 1 3.080 0.23 -0.04
67 THR_xa THR_xah -1 1 3.506 0.92 0.61
68 THR_xa THR_xal -1 1 4.224 1.23 0.99
69 TRP_xao TRP_xag -1 1 1.293 -1.08 -0.70
70 TRP_xao TRP_xah -1 1 2.828 0.87 -0.18
71 TRP_xao TRP_xaf -1 1 3.244 1.51 0.55
72 TRP_xao TRP_xac -1 1 4.057 0.19 -0.30
73 TYR_xag TYR_xar -1 1 0.093 0.11 0.07
74 TYR_xag TYR_xab -1 1 0.903 -0.75 -0.18
75 TYR_xag TYR_xah -1 1 1.707 -0.41 -0.40
76 TYR_xag TYR_xan -1 1 1.772 0.11 -0.04
77 VAL_xad VAL_xaj -1 1 0.849 -0.47 -0.52
78 VAL_xad VAL_xah -1 1 0.860 0.25 0.15
79 VAL_xad VAL_xaf -1 1 1.355 -0.18 -0.23
80 VAL_xad VAL_xak -1 1 1.484 0.31 -0.09
MD 0.01 0.04
MAD 0.50 0.34
RMSD 0.63 0.44