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Amino20x4 results

Density functional: M06L

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 0.25 0.20
2 ALA_xag ALA_xak -1 1 3.049 0.03 -0.04
3 ALA_xag ALA_xai -1 1 3.319 0.28 0.23
4 ALA_xag ALA_xab -1 1 5.044 0.62 0.61
5 ARG_xci ARG_xak -1 1 1.576 -0.14 0.01
6 ARG_xci ARG_xbv -1 1 2.529 -0.53 -0.41
7 ARG_xci ARG_xbx -1 1 2.800 -0.61 -0.49
8 ARG_xci ARG_xby -1 1 6.459 -0.13 -0.12
9 ASN_xaf ASN_xaj -1 1 0.388 -0.42 -0.36
10 ASN_xaf ASN_xae -1 1 4.109 0.16 0.18
11 ASN_xaf ASN_xab -1 1 4.760 0.00 0.03
12 ASN_xaf ASN_xah -1 1 6.532 0.46 0.49
13 ASP_xaz ASP_xad -1 1 0.157 0.27 0.25
14 ASP_xaz ASP_xay -1 1 1.974 0.84 0.80
15 ASP_xaz ASP_xau -1 1 2.897 0.31 0.26
16 ASP_xaz ASP_xbc -1 1 3.113 0.67 0.60
17 CYS_xai CYS_xah -1 1 0.277 0.11 0.05
18 CYS_xai CYS_xag -1 1 0.979 -0.31 -0.36
19 CYS_xai CYS_xao -1 1 0.992 0.21 0.17
20 CYS_xai CYS_xal -1 1 2.373 -0.44 -0.45
21 GLN_xai GLN_xan -1 1 0.424 0.12 0.11
22 GLN_xai GLN_xat -1 1 3.272 0.05 0.08
23 GLN_xai GLN_xap -1 1 4.045 0.72 0.72
24 GLN_xai GLN_xal -1 1 4.152 0.54 0.50
25 GLU_xbi GLU_xav -1 1 1.335 0.25 0.26
26 GLU_xbi GLU_xal -1 1 1.545 0.29 0.38
27 GLU_xbi GLU_xar -1 1 2.939 0.53 0.61
28 GLU_xbi GLU_xad -1 1 5.216 -0.02 -0.11
29 GLY_xac GLY_xae -1 1 1.091 -0.77 -0.71
30 GLY_xac GLY_xad -1 1 2.627 -0.44 -0.42
31 GLY_xac GLY_xab -1 1 2.743 -0.96 -0.92
32 GLY_xac GLY_xag -1 1 4.086 -0.68 -0.70
33 HIS_xa HIS_xam -1 1 2.769 -0.68 -0.62
34 HIS_xa HIS_xah -1 1 2.992 -0.13 -0.07
35 HIS_xa HIS_xau -1 1 7.318 -0.50 -0.53
36 HIS_xa HIS_xav -1 1 7.370 -0.38 -0.29
37 ILE_xae ILE_xaj -1 1 0.187 0.41 0.48
38 ILE_xae ILE_xa -1 1 0.595 -0.21 -0.17
39 ILE_xae ILE_xag -1 1 0.963 -0.25 -0.20
40 ILE_xae ILE_xak -1 1 0.995 -0.32 -0.28
41 LEU_xap LEU_xad -1 1 0.338 -0.36 -0.36
42 LEU_xap LEU_xae -1 1 1.524 -0.40 -0.45
43 LEU_xap LEU_xbb -1 1 1.686 -0.54 -0.54
44 LEU_xap LEU_xa -1 1 1.952 0.03 -0.01
45 LYS_xap LYS_xao -1 1 0.058 0.11 0.12
46 LYS_xap LYS_xan -1 1 0.199 -0.02 -0.02
47 LYS_xap LYS_xas -1 1 0.456 -0.20 -0.25
48 LYS_xap LYS_xat -1 1 0.540 -0.02 -0.15
49 MET_xbf MET_xag -1 1 1.814 1.00 1.01
50 MET_xbf MET_xbm -1 1 2.459 0.95 0.99
51 MET_xbf MET_xav -1 1 2.466 0.71 0.75
52 MET_xbf MET_xbo -1 1 2.896 1.05 1.10
53 PHE_xaw PHE_xab -1 1 0.872 0.26 0.24
54 PHE_xaw PHE_xar -1 1 1.719 0.10 0.06
55 PHE_xaw PHE_xan -1 1 1.840 0.23 0.13
56 PHE_xaw PHE_xal -1 1 1.889 -0.36 -0.43
57 PRO_xae PRO_xad -1 1 1.396 0.35 0.37
58 PRO_xae PRO_xac -1 1 3.211 0.33 0.30
59 PRO_xae PRO_xaf -1 1 4.187 0.37 0.35
60 PRO_xae PRO_xab -1 1 6.014 -0.19 -0.19
61 SER_xad SER_xah -1 1 3.026 0.18 0.19
62 SER_xad SER_xaf -1 1 3.103 -0.11 -0.10
63 SER_xad SER_xak -1 1 3.513 0.37 0.42
64 SER_xad SER_xar -1 1 4.183 -0.38 -0.33
65 THR_xa THR_xab -1 1 1.339 0.09 0.05
66 THR_xa THR_xag -1 1 3.080 -0.21 -0.29
67 THR_xa THR_xah -1 1 3.506 -0.04 -0.13
68 THR_xa THR_xal -1 1 4.224 -0.24 -0.31
69 TRP_xao TRP_xag -1 1 1.293 0.12 0.11
70 TRP_xao TRP_xah -1 1 2.828 -0.03 -0.16
71 TRP_xao TRP_xaf -1 1 3.244 -0.52 -0.56
72 TRP_xao TRP_xac -1 1 4.057 -0.18 -0.28
73 TYR_xag TYR_xar -1 1 0.093 0.08 0.07
74 TYR_xag TYR_xab -1 1 0.903 0.46 0.45
75 TYR_xag TYR_xah -1 1 1.707 0.29 0.20
76 TYR_xag TYR_xan -1 1 1.772 0.16 0.12
77 VAL_xad VAL_xaj -1 1 0.849 -0.68 -0.69
78 VAL_xad VAL_xah -1 1 0.860 -0.69 -0.67
79 VAL_xad VAL_xaf -1 1 1.355 -0.40 -0.40
80 VAL_xad VAL_xak -1 1 1.484 0.06 0.04
MD 0.01 0.01
MAD 0.35 0.35
RMSD 0.43 0.43