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Amino20x4 results

Density functional: N12SX

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 0.66 0.09
2 ALA_xag ALA_xak -1 1 3.049 0.84 0.07
3 ALA_xag ALA_xai -1 1 3.319 1.27 0.60
4 ALA_xag ALA_xab -1 1 5.044 1.38 1.19
5 ARG_xci ARG_xak -1 1 1.576 -0.14 0.99
6 ARG_xci ARG_xbv -1 1 2.529 0.82 1.38
7 ARG_xci ARG_xbx -1 1 2.800 -0.03 0.50
8 ARG_xci ARG_xby -1 1 6.459 1.77 1.17
9 ASN_xaf ASN_xaj -1 1 0.388 -0.34 -0.20
10 ASN_xaf ASN_xae -1 1 4.109 -0.13 0.19
11 ASN_xaf ASN_xab -1 1 4.760 -0.37 0.06
12 ASN_xaf ASN_xah -1 1 6.532 0.18 0.55
13 ASP_xaz ASP_xad -1 1 0.157 -0.18 0.31
14 ASP_xaz ASP_xay -1 1 1.974 0.07 0.29
15 ASP_xaz ASP_xau -1 1 2.897 0.35 0.04
16 ASP_xaz ASP_xbc -1 1 3.113 0.67 0.71
17 CYS_xai CYS_xah -1 1 0.277 0.55 0.49
18 CYS_xai CYS_xag -1 1 0.979 0.27 0.04
19 CYS_xai CYS_xao -1 1 0.992 0.37 0.34
20 CYS_xai CYS_xal -1 1 2.373 0.46 0.10
21 GLN_xai GLN_xan -1 1 0.424 0.44 0.17
22 GLN_xai GLN_xat -1 1 3.272 -0.36 0.08
23 GLN_xai GLN_xap -1 1 4.045 0.87 0.96
24 GLN_xai GLN_xal -1 1 4.152 0.76 0.65
25 GLU_xbi GLU_xav -1 1 1.335 0.06 0.50
26 GLU_xbi GLU_xal -1 1 1.545 -0.27 0.60
27 GLU_xbi GLU_xar -1 1 2.939 -0.09 0.73
28 GLU_xbi GLU_xad -1 1 5.216 2.19 1.00
29 GLY_xac GLY_xae -1 1 1.091 -1.17 -0.56
30 GLY_xac GLY_xad -1 1 2.627 -0.36 -0.19
31 GLY_xac GLY_xab -1 1 2.743 -1.00 -0.64
32 GLY_xac GLY_xag -1 1 4.086 -0.07 -0.40
33 HIS_xa HIS_xam -1 1 2.769 -0.57 -0.30
34 HIS_xa HIS_xah -1 1 2.992 -0.47 0.14
35 HIS_xa HIS_xau -1 1 7.318 0.95 0.62
36 HIS_xa HIS_xav -1 1 7.370 0.58 0.96
37 ILE_xae ILE_xaj -1 1 0.187 -0.47 0.05
38 ILE_xae ILE_xa -1 1 0.595 -0.68 -0.30
39 ILE_xae ILE_xag -1 1 0.963 -0.45 -0.12
40 ILE_xae ILE_xak -1 1 0.995 -0.86 -0.52
41 LEU_xap LEU_xad -1 1 0.338 -0.17 -0.18
42 LEU_xap LEU_xae -1 1 1.524 0.30 -0.18
43 LEU_xap LEU_xbb -1 1 1.686 -0.27 -0.37
44 LEU_xap LEU_xa -1 1 1.952 0.24 -0.23
45 LYS_xap LYS_xao -1 1 0.058 -0.04 -0.07
46 LYS_xap LYS_xan -1 1 0.199 0.00 0.00
47 LYS_xap LYS_xas -1 1 0.456 0.36 0.01
48 LYS_xap LYS_xat -1 1 0.540 0.72 0.04
49 MET_xbf MET_xag -1 1 1.814 -0.53 0.19
50 MET_xbf MET_xbm -1 1 2.459 -0.34 0.96
51 MET_xbf MET_xav -1 1 2.466 -0.35 0.29
52 MET_xbf MET_xbo -1 1 2.896 -0.42 0.73
53 PHE_xaw PHE_xab -1 1 0.872 -0.64 0.17
54 PHE_xaw PHE_xar -1 1 1.719 0.17 -0.01
55 PHE_xaw PHE_xan -1 1 1.840 -0.30 -0.24
56 PHE_xaw PHE_xal -1 1 1.889 0.53 0.17
57 PRO_xae PRO_xad -1 1 1.396 -0.16 -0.03
58 PRO_xae PRO_xac -1 1 3.211 0.38 0.01
59 PRO_xae PRO_xaf -1 1 4.187 0.26 -0.04
60 PRO_xae PRO_xab -1 1 6.014 0.22 0.07
61 SER_xad SER_xah -1 1 3.026 -0.04 0.08
62 SER_xad SER_xaf -1 1 3.103 -0.21 -0.08
63 SER_xad SER_xak -1 1 3.513 -0.22 0.12
64 SER_xad SER_xar -1 1 4.183 -1.26 -0.95
65 THR_xa THR_xab -1 1 1.339 0.24 0.32
66 THR_xa THR_xag -1 1 3.080 0.47 0.17
67 THR_xa THR_xah -1 1 3.506 0.52 0.16
68 THR_xa THR_xal -1 1 4.224 0.50 0.17
69 TRP_xao TRP_xag -1 1 1.293 -0.53 -0.02
70 TRP_xao TRP_xah -1 1 2.828 1.01 -0.35
71 TRP_xao TRP_xaf -1 1 3.244 1.83 0.52
72 TRP_xao TRP_xac -1 1 4.057 0.57 -0.05
73 TYR_xag TYR_xar -1 1 0.093 0.11 0.05
74 TYR_xag TYR_xab -1 1 0.903 -0.48 0.27
75 TYR_xag TYR_xah -1 1 1.707 -0.19 -0.16
76 TYR_xag TYR_xan -1 1 1.772 0.24 0.02
77 VAL_xad VAL_xaj -1 1 0.849 -0.47 -0.54
78 VAL_xad VAL_xah -1 1 0.860 -0.08 -0.20
79 VAL_xad VAL_xaf -1 1 1.355 -0.23 -0.30
80 VAL_xad VAL_xak -1 1 1.484 0.38 -0.15
MD 0.12 0.16
MAD 0.49 0.34
RMSD 0.65 0.47