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Amino20x4 results

Density functional: M08HX

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)
1 ALA_xag ALA_xac -1 1 1.169 0.54 0.50
2 ALA_xag ALA_xak -1 1 3.049 -0.06 -0.11
3 ALA_xag ALA_xai -1 1 3.319 0.70 0.66
4 ALA_xag ALA_xab -1 1 5.044 0.56 0.55
5 ARG_xci ARG_xak -1 1 1.576 -0.71 -0.59
6 ARG_xci ARG_xbv -1 1 2.529 -0.91 -0.81
7 ARG_xci ARG_xbx -1 1 2.800 -1.05 -0.94
8 ARG_xci ARG_xby -1 1 6.459 -0.39 -0.38
9 ASN_xaf ASN_xaj -1 1 0.388 -0.68 -0.63
10 ASN_xaf ASN_xae -1 1 4.109 0.30 0.32
11 ASN_xaf ASN_xab -1 1 4.760 0.27 0.29
12 ASN_xaf ASN_xah -1 1 6.532 0.49 0.51
13 ASP_xaz ASP_xad -1 1 0.157 0.69 0.67
14 ASP_xaz ASP_xay -1 1 1.974 1.36 1.33
15 ASP_xaz ASP_xau -1 1 2.897 0.89 0.84
16 ASP_xaz ASP_xbc -1 1 3.113 1.52 1.46
17 CYS_xai CYS_xah -1 1 0.277 0.24 0.18
18 CYS_xai CYS_xag -1 1 0.979 -0.12 -0.16
19 CYS_xai CYS_xao -1 1 0.992 0.31 0.27
20 CYS_xai CYS_xal -1 1 2.373 -0.05 -0.06
21 GLN_xai GLN_xan -1 1 0.424 0.06 0.06
22 GLN_xai GLN_xat -1 1 3.272 0.16 0.17
23 GLN_xai GLN_xap -1 1 4.045 0.96 0.96
24 GLN_xai GLN_xal -1 1 4.152 0.61 0.57
25 GLU_xbi GLU_xav -1 1 1.335 0.06 0.06
26 GLU_xbi GLU_xal -1 1 1.545 0.06 0.12
27 GLU_xbi GLU_xar -1 1 2.939 0.35 0.41
28 GLU_xbi GLU_xad -1 1 5.216 0.27 0.21
29 GLY_xac GLY_xae -1 1 1.091 -0.59 -0.54
30 GLY_xac GLY_xad -1 1 2.627 -0.11 -0.10
31 GLY_xac GLY_xab -1 1 2.743 -0.76 -0.73
32 GLY_xac GLY_xag -1 1 4.086 -0.67 -0.68
33 HIS_xa HIS_xam -1 1 2.769 -0.71 -0.66
34 HIS_xa HIS_xah -1 1 2.992 0.10 0.15
35 HIS_xa HIS_xau -1 1 7.318 0.25 0.24
36 HIS_xa HIS_xav -1 1 7.370 0.10 0.18
37 ILE_xae ILE_xaj -1 1 0.187 0.32 0.37
38 ILE_xae ILE_xa -1 1 0.595 -0.13 -0.10
39 ILE_xae ILE_xag -1 1 0.963 -0.18 -0.14
40 ILE_xae ILE_xak -1 1 0.995 -0.27 -0.24
41 LEU_xap LEU_xad -1 1 0.338 -0.27 -0.27
42 LEU_xap LEU_xae -1 1 1.524 -0.48 -0.52
43 LEU_xap LEU_xbb -1 1 1.686 -0.41 -0.40
44 LEU_xap LEU_xa -1 1 1.952 -0.20 -0.23
45 LYS_xap LYS_xao -1 1 0.058 0.05 0.05
46 LYS_xap LYS_xan -1 1 0.199 0.00 0.01
47 LYS_xap LYS_xas -1 1 0.456 -0.06 -0.10
48 LYS_xap LYS_xat -1 1 0.540 -0.11 -0.22
49 MET_xbf MET_xag -1 1 1.814 1.13 1.12
50 MET_xbf MET_xbm -1 1 2.459 1.32 1.35
51 MET_xbf MET_xav -1 1 2.466 0.83 0.86
52 MET_xbf MET_xbo -1 1 2.896 1.30 1.33
53 PHE_xaw PHE_xab -1 1 0.872 0.36 0.33
54 PHE_xaw PHE_xar -1 1 1.719 0.28 0.23
55 PHE_xaw PHE_xan -1 1 1.840 0.12 0.02
56 PHE_xaw PHE_xal -1 1 1.889 -0.06 -0.12
57 PRO_xae PRO_xad -1 1 1.396 0.35 0.36
58 PRO_xae PRO_xac -1 1 3.211 0.06 0.04
59 PRO_xae PRO_xaf -1 1 4.187 0.28 0.28
60 PRO_xae PRO_xab -1 1 6.014 0.17 0.18
61 SER_xad SER_xah -1 1 3.026 0.10 0.10
62 SER_xad SER_xaf -1 1 3.103 0.02 0.02
63 SER_xad SER_xak -1 1 3.513 0.16 0.21
64 SER_xad SER_xar -1 1 4.183 -0.01 0.04
65 THR_xa THR_xab -1 1 1.339 0.27 0.23
66 THR_xa THR_xag -1 1 3.080 -0.13 -0.20
67 THR_xa THR_xah -1 1 3.506 -0.31 -0.38
68 THR_xa THR_xal -1 1 4.224 -0.37 -0.42
69 TRP_xao TRP_xag -1 1 1.293 0.12 0.10
70 TRP_xao TRP_xah -1 1 2.828 -0.65 -0.76
71 TRP_xao TRP_xaf -1 1 3.244 -0.44 -0.47
72 TRP_xao TRP_xac -1 1 4.057 -0.45 -0.54
73 TYR_xag TYR_xar -1 1 0.093 0.06 0.05
74 TYR_xag TYR_xab -1 1 0.903 0.35 0.32
75 TYR_xag TYR_xah -1 1 1.707 0.11 0.02
76 TYR_xag TYR_xan -1 1 1.772 0.30 0.26
77 VAL_xad VAL_xaj -1 1 0.849 -0.52 -0.52
78 VAL_xad VAL_xah -1 1 0.860 -0.50 -0.49
79 VAL_xad VAL_xaf -1 1 1.355 -0.15 -0.15
80 VAL_xad VAL_xak -1 1 1.484 0.05 0.04
MD 0.08 0.07
MAD 0.39 0.39
RMSD 0.53 0.52