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Amino20x4 results

Density functional: M11

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 0.45 0.37
2 ALA_xag ALA_xak -1 1 3.049 -0.08 -0.20
3 ALA_xag ALA_xai -1 1 3.319 0.65 0.55
4 ALA_xag ALA_xab -1 1 5.044 0.67 0.64
5 ARG_xci ARG_xak -1 1 1.576 -0.56 -0.32
6 ARG_xci ARG_xbv -1 1 2.529 -0.99 -0.83
7 ARG_xci ARG_xbx -1 1 2.800 -1.02 -0.85
8 ARG_xci ARG_xby -1 1 6.459 -0.34 -0.34
9 ASN_xaf ASN_xaj -1 1 0.388 -0.69 -0.64
10 ASN_xaf ASN_xae -1 1 4.109 0.56 0.61
11 ASN_xaf ASN_xab -1 1 4.760 0.40 0.46
12 ASN_xaf ASN_xah -1 1 6.532 0.83 0.88
13 ASP_xaz ASP_xad -1 1 0.157 1.04 1.08
14 ASP_xaz ASP_xay -1 1 1.974 1.62 1.62
15 ASP_xaz ASP_xau -1 1 2.897 1.01 0.96
16 ASP_xaz ASP_xbc -1 1 3.113 1.76 1.72
17 CYS_xai CYS_xah -1 1 0.277 0.05 0.03
18 CYS_xai CYS_xag -1 1 0.979 -0.17 -0.22
19 CYS_xai CYS_xao -1 1 0.992 0.11 0.08
20 CYS_xai CYS_xal -1 1 2.373 -0.49 -0.54
21 GLN_xai GLN_xan -1 1 0.424 -0.06 -0.08
22 GLN_xai GLN_xat -1 1 3.272 -0.04 0.04
23 GLN_xai GLN_xap -1 1 4.045 1.15 1.17
24 GLN_xai GLN_xal -1 1 4.152 0.61 0.59
25 GLU_xbi GLU_xav -1 1 1.335 0.18 0.22
26 GLU_xbi GLU_xal -1 1 1.545 0.37 0.51
27 GLU_xbi GLU_xar -1 1 2.939 0.64 0.77
28 GLU_xbi GLU_xad -1 1 5.216 0.05 -0.12
29 GLY_xac GLY_xae -1 1 1.091 -0.67 -0.58
30 GLY_xac GLY_xad -1 1 2.627 -0.11 -0.09
31 GLY_xac GLY_xab -1 1 2.743 -0.87 -0.81
32 GLY_xac GLY_xag -1 1 4.086 -0.70 -0.73
33 HIS_xa HIS_xam -1 1 2.769 -0.84 -0.77
34 HIS_xa HIS_xah -1 1 2.992 0.12 0.25
35 HIS_xa HIS_xau -1 1 7.318 0.21 0.16
36 HIS_xa HIS_xav -1 1 7.370 0.11 0.23
37 ILE_xae ILE_xaj -1 1 0.187 0.60 0.69
38 ILE_xae ILE_xa -1 1 0.595 -0.18 -0.12
39 ILE_xae ILE_xag -1 1 0.963 -0.12 -0.06
40 ILE_xae ILE_xak -1 1 0.995 -0.29 -0.23
41 LEU_xap LEU_xad -1 1 0.338 -0.28 -0.29
42 LEU_xap LEU_xae -1 1 1.524 -0.59 -0.66
43 LEU_xap LEU_xbb -1 1 1.686 -0.34 -0.35
44 LEU_xap LEU_xa -1 1 1.952 -0.30 -0.36
45 LYS_xap LYS_xao -1 1 0.058 -0.00 -0.01
46 LYS_xap LYS_xan -1 1 0.199 0.02 0.02
47 LYS_xap LYS_xas -1 1 0.456 -0.16 -0.22
48 LYS_xap LYS_xat -1 1 0.540 -0.21 -0.37
49 MET_xbf MET_xag -1 1 1.814 1.37 1.44
50 MET_xbf MET_xbm -1 1 2.459 1.39 1.62
51 MET_xbf MET_xav -1 1 2.466 1.22 1.31
52 MET_xbf MET_xbo -1 1 2.896 1.47 1.62
53 PHE_xaw PHE_xab -1 1 0.872 0.48 0.56
54 PHE_xaw PHE_xar -1 1 1.719 0.14 0.11
55 PHE_xaw PHE_xan -1 1 1.840 0.17 0.09
56 PHE_xaw PHE_xal -1 1 1.889 -0.26 -0.37
57 PRO_xae PRO_xad -1 1 1.396 0.67 0.68
58 PRO_xae PRO_xac -1 1 3.211 0.27 0.22
59 PRO_xae PRO_xaf -1 1 4.187 0.60 0.56
60 PRO_xae PRO_xab -1 1 6.014 0.34 0.33
61 SER_xad SER_xah -1 1 3.026 0.37 0.39
62 SER_xad SER_xaf -1 1 3.103 0.30 0.32
63 SER_xad SER_xak -1 1 3.513 0.30 0.37
64 SER_xad SER_xar -1 1 4.183 0.33 0.40
65 THR_xa THR_xab -1 1 1.339 0.03 0.00
66 THR_xa THR_xag -1 1 3.080 -0.22 -0.29
67 THR_xa THR_xah -1 1 3.506 -0.66 -0.75
68 THR_xa THR_xal -1 1 4.224 -0.82 -0.89
69 TRP_xao TRP_xag -1 1 1.293 0.37 0.42
70 TRP_xao TRP_xah -1 1 2.828 -0.53 -0.77
71 TRP_xao TRP_xaf -1 1 3.244 -0.18 -0.35
72 TRP_xao TRP_xac -1 1 4.057 -0.41 -0.53
73 TYR_xag TYR_xar -1 1 0.093 0.08 0.07
74 TYR_xag TYR_xab -1 1 0.903 0.53 0.61
75 TYR_xag TYR_xah -1 1 1.707 0.27 0.19
76 TYR_xag TYR_xan -1 1 1.772 0.20 0.16
77 VAL_xad VAL_xaj -1 1 0.849 -0.74 -0.75
78 VAL_xad VAL_xah -1 1 0.860 -0.70 -0.69
79 VAL_xad VAL_xaf -1 1 1.355 -0.31 -0.31
80 VAL_xad VAL_xak -1 1 1.484 -0.06 -0.11
MD 0.11 0.12
MAD 0.49 0.51
RMSD 0.63 0.65