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Amino20x4 results

Density functional: TPSS0

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) D3(BJ)
1 ALA_xag ALA_xac -1 1 1.169 0.72 -0.04 -0.04
2 ALA_xag ALA_xak -1 1 3.049 0.70 -0.30 -0.31
3 ALA_xag ALA_xai -1 1 3.319 1.09 0.19 0.27
4 ALA_xag ALA_xab -1 1 5.044 0.87 0.53 0.59
5 ARG_xci ARG_xak -1 1 1.576 -0.77 0.64 0.46
6 ARG_xci ARG_xbv -1 1 2.529 0.10 0.75 0.54
7 ARG_xci ARG_xbx -1 1 2.800 -0.26 0.35 0.22
8 ARG_xci ARG_xby -1 1 6.459 1.58 0.66 0.70
9 ASN_xaf ASN_xaj -1 1 0.388 -0.10 0.00 0.04
10 ASN_xaf ASN_xae -1 1 4.109 -0.22 -0.03 0.23
11 ASN_xaf ASN_xab -1 1 4.760 -0.54 -0.08 0.10
12 ASN_xaf ASN_xah -1 1 6.532 -0.28 0.17 0.33
13 ASP_xaz ASP_xad -1 1 0.157 -0.40 0.35 0.47
14 ASP_xaz ASP_xay -1 1 1.974 -0.35 0.06 0.03
15 ASP_xaz ASP_xau -1 1 2.897 0.19 0.05 -0.17
16 ASP_xaz ASP_xbc -1 1 3.113 0.28 0.36 0.58
17 CYS_xai CYS_xah -1 1 0.277 0.65 0.25 0.51
18 CYS_xai CYS_xag -1 1 0.979 0.05 -0.19 -0.19
19 CYS_xai CYS_xao -1 1 0.992 0.30 0.08 0.25
20 CYS_xai CYS_xal -1 1 2.373 0.59 0.01 0.19
21 GLN_xai GLN_xan -1 1 0.424 0.36 -0.07 -0.10
22 GLN_xai GLN_xat -1 1 3.272 -0.53 -0.04 -0.09
23 GLN_xai GLN_xap -1 1 4.045 0.30 0.32 0.32
24 GLN_xai GLN_xal -1 1 4.152 0.45 0.22 0.25
25 GLU_xbi GLU_xav -1 1 1.335 -0.26 0.24 0.33
26 GLU_xbi GLU_xal -1 1 1.545 -0.70 0.29 0.40
27 GLU_xbi GLU_xar -1 1 2.939 -0.60 0.34 0.46
28 GLU_xbi GLU_xad -1 1 5.216 1.83 0.32 0.32
29 GLY_xac GLY_xae -1 1 1.091 -1.14 -0.28 -0.33
30 GLY_xac GLY_xad -1 1 2.627 -0.51 -0.19 -0.23
31 GLY_xac GLY_xab -1 1 2.743 -0.85 -0.33 -0.41
32 GLY_xac GLY_xag -1 1 4.086 -0.06 -0.46 -0.49
33 HIS_xa HIS_xam -1 1 2.769 -0.34 -0.13 0.04
34 HIS_xa HIS_xah -1 1 2.992 -0.37 0.23 0.43
35 HIS_xa HIS_xau -1 1 7.318 0.57 0.31 0.38
36 HIS_xa HIS_xav -1 1 7.370 0.29 0.54 0.72
37 ILE_xae ILE_xaj -1 1 0.187 -0.67 -0.01 -0.01
38 ILE_xae ILE_xa -1 1 0.595 -0.75 -0.16 -0.26
39 ILE_xae ILE_xag -1 1 0.963 -0.59 -0.03 -0.15
40 ILE_xae ILE_xak -1 1 0.995 -0.75 -0.19 -0.29
41 LEU_xap LEU_xad -1 1 0.338 -0.20 -0.21 -0.20
42 LEU_xap LEU_xae -1 1 1.524 0.44 -0.15 -0.20
43 LEU_xap LEU_xbb -1 1 1.686 -0.25 -0.35 -0.38
44 LEU_xap LEU_xa -1 1 1.952 0.49 -0.11 -0.17
45 LYS_xap LYS_xao -1 1 0.058 -0.03 -0.13 -0.08
46 LYS_xap LYS_xan -1 1 0.199 -0.02 -0.02 -0.01
47 LYS_xap LYS_xas -1 1 0.456 0.35 -0.03 -0.08
48 LYS_xap LYS_xat -1 1 0.540 0.71 -0.11 -0.13
49 MET_xbf MET_xag -1 1 1.814 -0.84 0.34 0.14
50 MET_xbf MET_xbm -1 1 2.459 -0.70 0.65 0.96
51 MET_xbf MET_xav -1 1 2.466 -0.81 0.21 0.09
52 MET_xbf MET_xbo -1 1 2.896 -0.83 0.65 0.72
53 PHE_xaw PHE_xab -1 1 0.872 -0.77 0.19 0.22
54 PHE_xaw PHE_xar -1 1 1.719 0.35 0.09 0.06
55 PHE_xaw PHE_xan -1 1 1.840 -0.45 -0.08 -0.28
56 PHE_xaw PHE_xal -1 1 1.889 0.72 0.37 0.30
57 PRO_xae PRO_xad -1 1 1.396 -0.32 0.08 -0.07
58 PRO_xae PRO_xac -1 1 3.211 0.05 -0.27 -0.33
59 PRO_xae PRO_xaf -1 1 4.187 0.04 -0.18 -0.26
60 PRO_xae PRO_xab -1 1 6.014 0.10 0.04 -0.00
61 SER_xad SER_xah -1 1 3.026 -0.08 0.14 0.10
62 SER_xad SER_xaf -1 1 3.103 -0.28 -0.00 -0.08
63 SER_xad SER_xak -1 1 3.513 -0.24 0.21 0.27
64 SER_xad SER_xar -1 1 4.183 -1.09 -0.50 -0.64
65 THR_xa THR_xab -1 1 1.339 -0.03 0.15 0.29
66 THR_xa THR_xag -1 1 3.080 0.04 -0.25 -0.30
67 THR_xa THR_xah -1 1 3.506 0.48 -0.08 0.15
68 THR_xa THR_xal -1 1 4.224 0.82 0.29 0.52
69 TRP_xao TRP_xag -1 1 1.293 -0.64 0.06 -0.03
70 TRP_xao TRP_xah -1 1 2.828 1.47 -0.23 -0.32
71 TRP_xao TRP_xaf -1 1 3.244 1.73 0.23 0.07
72 TRP_xao TRP_xac -1 1 4.057 0.45 -0.21 -0.38
73 TYR_xag TYR_xar -1 1 0.093 0.11 0.04 0.04
74 TYR_xag TYR_xab -1 1 0.903 -0.60 0.29 0.32
75 TYR_xag TYR_xah -1 1 1.707 -0.34 -0.03 -0.22
76 TYR_xag TYR_xan -1 1 1.772 0.46 0.14 0.11
77 VAL_xad VAL_xaj -1 1 0.849 -0.24 -0.21 -0.34
78 VAL_xad VAL_xah -1 1 0.860 -0.00 -0.03 -0.16
79 VAL_xad VAL_xaf -1 1 1.355 0.03 -0.04 -0.11
80 VAL_xad VAL_xak -1 1 1.484 0.60 -0.00 -0.12
MD 0.01 0.07 0.07
MAD 0.50 0.22 0.27
RMSD 0.63 0.28 0.33