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Amino20x4 results

Density functional: N12

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 0.42 -0.78
2 ALA_xag ALA_xak -1 1 3.049 0.91 -0.58
3 ALA_xag ALA_xai -1 1 3.319 1.54 0.25
4 ALA_xag ALA_xab -1 1 5.044 1.47 0.93
5 ARG_xci ARG_xak -1 1 1.576 -0.39 1.49
6 ARG_xci ARG_xbv -1 1 2.529 0.97 1.79
7 ARG_xci ARG_xbx -1 1 2.800 0.09 0.99
8 ARG_xci ARG_xby -1 1 6.459 2.52 1.15
9 ASN_xaf ASN_xaj -1 1 0.388 0.11 0.39
10 ASN_xaf ASN_xae -1 1 4.109 -0.24 0.06
11 ASN_xaf ASN_xab -1 1 4.760 -0.48 0.29
12 ASN_xaf ASN_xah -1 1 6.532 0.40 1.37
13 ASP_xaz ASP_xad -1 1 0.157 -0.09 1.17
14 ASP_xaz ASP_xay -1 1 1.974 -0.78 -0.12
15 ASP_xaz ASP_xau -1 1 2.897 -0.28 -0.48
16 ASP_xaz ASP_xbc -1 1 3.113 0.49 0.72
17 CYS_xai CYS_xah -1 1 0.277 0.65 -0.19
18 CYS_xai CYS_xag -1 1 0.979 0.33 -0.01
19 CYS_xai CYS_xao -1 1 0.992 0.39 -0.03
20 CYS_xai CYS_xal -1 1 2.373 0.94 -0.11
21 GLN_xai GLN_xan -1 1 0.424 0.31 -0.42
22 GLN_xai GLN_xat -1 1 3.272 -1.10 -0.62
23 GLN_xai GLN_xap -1 1 4.045 0.31 0.22
24 GLN_xai GLN_xal -1 1 4.152 0.32 -0.11
25 GLU_xbi GLU_xav -1 1 1.335 -0.18 0.43
26 GLU_xbi GLU_xal -1 1 1.545 -0.67 0.71
27 GLU_xbi GLU_xar -1 1 2.939 -0.62 0.71
28 GLU_xbi GLU_xad -1 1 5.216 2.59 0.51
29 GLY_xac GLY_xae -1 1 1.091 -0.96 0.43
30 GLY_xac GLY_xad -1 1 2.627 -0.38 0.31
31 GLY_xac GLY_xab -1 1 2.743 -0.77 0.08
32 GLY_xac GLY_xag -1 1 4.086 0.16 -0.34
33 HIS_xa HIS_xam -1 1 2.769 -0.09 0.33
34 HIS_xa HIS_xah -1 1 2.992 -0.62 0.19
35 HIS_xa HIS_xau -1 1 7.318 1.44 1.43
36 HIS_xa HIS_xav -1 1 7.370 0.84 1.30
37 ILE_xae ILE_xaj -1 1 0.187 -0.75 0.22
38 ILE_xae ILE_xa -1 1 0.595 -1.07 -0.25
39 ILE_xae ILE_xag -1 1 0.963 -0.32 0.69
40 ILE_xae ILE_xak -1 1 0.995 -0.91 0.06
41 LEU_xap LEU_xad -1 1 0.338 -0.19 -0.14
42 LEU_xap LEU_xae -1 1 1.524 0.42 -0.40
43 LEU_xap LEU_xbb -1 1 1.686 -0.40 -0.45
44 LEU_xap LEU_xa -1 1 1.952 0.32 -0.54
45 LYS_xap LYS_xao -1 1 0.058 -0.13 -0.28
46 LYS_xap LYS_xan -1 1 0.199 0.02 0.02
47 LYS_xap LYS_xas -1 1 0.456 0.68 0.17
48 LYS_xap LYS_xat -1 1 0.540 1.00 -0.17
49 MET_xbf MET_xag -1 1 1.814 -1.57 0.29
50 MET_xbf MET_xbm -1 1 2.459 -1.00 1.15
51 MET_xbf MET_xav -1 1 2.466 -1.04 0.59
52 MET_xbf MET_xbo -1 1 2.896 -1.17 1.05
53 PHE_xaw PHE_xab -1 1 0.872 -1.30 -0.08
54 PHE_xaw PHE_xar -1 1 1.719 -0.11 -0.66
55 PHE_xaw PHE_xan -1 1 1.840 -0.62 0.03
56 PHE_xaw PHE_xal -1 1 1.889 0.83 0.36
57 PRO_xae PRO_xad -1 1 1.396 -0.47 0.34
58 PRO_xae PRO_xac -1 1 3.211 0.72 0.51
59 PRO_xae PRO_xaf -1 1 4.187 0.51 0.57
60 PRO_xae PRO_xab -1 1 6.014 0.53 0.77
61 SER_xad SER_xah -1 1 3.026 -0.11 0.30
62 SER_xad SER_xaf -1 1 3.103 -0.34 0.15
63 SER_xad SER_xak -1 1 3.513 -0.03 0.84
64 SER_xad SER_xar -1 1 4.183 -1.60 -0.49
65 THR_xa THR_xab -1 1 1.339 0.54 1.00
66 THR_xa THR_xag -1 1 3.080 0.56 0.16
67 THR_xa THR_xah -1 1 3.506 1.08 0.30
68 THR_xa THR_xal -1 1 4.224 1.38 0.56
69 TRP_xao TRP_xag -1 1 1.293 -1.28 -0.34
70 TRP_xao TRP_xah -1 1 2.828 1.47 -1.11
71 TRP_xao TRP_xaf -1 1 3.244 2.28 -0.04
72 TRP_xao TRP_xac -1 1 4.057 0.43 -0.55
73 TYR_xag TYR_xar -1 1 0.093 0.18 0.10
74 TYR_xag TYR_xab -1 1 0.903 -0.96 0.15
75 TYR_xag TYR_xah -1 1 1.707 -0.47 0.10
76 TYR_xag TYR_xan -1 1 1.772 0.08 -0.56
77 VAL_xad VAL_xaj -1 1 0.849 -0.55 -0.51
78 VAL_xad VAL_xah -1 1 0.860 0.22 0.40
79 VAL_xad VAL_xaf -1 1 1.355 -0.27 -0.40
80 VAL_xad VAL_xak -1 1 1.484 0.36 -0.42
MD 0.08 0.21
MAD 0.69 0.49
RMSD 0.88 0.63