back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to Amino20x4 main page   back to SCAN main page

Amino20x4 results

Density functional: SCAN

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 0.31 0.17 0.12
2 ALA_xag ALA_xak -1 1 3.049 0.25 0.00 -0.03
3 ALA_xag ALA_xai -1 1 3.319 0.48 0.29 0.25
4 ALA_xag ALA_xab -1 1 5.044 0.69 0.63 0.61
5 ARG_xci ARG_xak -1 1 1.576 0.00 0.51 0.43
6 ARG_xci ARG_xbv -1 1 2.529 0.19 0.50 0.41
7 ARG_xci ARG_xbx -1 1 2.800 -0.19 0.04 0.01
8 ARG_xci ARG_xby -1 1 6.459 0.91 0.76 0.73
9 ASN_xaf ASN_xaj -1 1 0.388 -0.03 0.03 0.03
10 ASN_xaf ASN_xae -1 1 4.109 0.12 0.18 0.22
11 ASN_xaf ASN_xab -1 1 4.760 0.00 0.08 0.14
12 ASN_xaf ASN_xah -1 1 6.532 0.33 0.32 0.44
13 ASP_xaz ASP_xad -1 1 0.157 0.24 0.28 0.41
14 ASP_xaz ASP_xay -1 1 1.974 -0.05 -0.06 0.00
15 ASP_xaz ASP_xau -1 1 2.897 -0.41 -0.51 -0.51
16 ASP_xaz ASP_xbc -1 1 3.113 0.64 0.56 0.64
17 CYS_xai CYS_xah -1 1 0.277 0.12 0.11 0.07
18 CYS_xai CYS_xag -1 1 0.979 0.14 0.05 0.06
19 CYS_xai CYS_xao -1 1 0.992 0.17 0.16 0.13
20 CYS_xai CYS_xal -1 1 2.373 0.21 0.18 0.11
21 GLN_xai GLN_xan -1 1 0.424 -0.05 -0.13 -0.14
22 GLN_xai GLN_xat -1 1 3.272 -0.12 0.06 0.02
23 GLN_xai GLN_xap -1 1 4.045 0.34 0.39 0.37
24 GLN_xai GLN_xal -1 1 4.152 0.10 0.04 0.05
25 GLU_xbi GLU_xav -1 1 1.335 0.03 0.20 0.18
26 GLU_xbi GLU_xal -1 1 1.545 -0.11 0.22 0.19
27 GLU_xbi GLU_xar -1 1 2.939 0.12 0.39 0.40
28 GLU_xbi GLU_xad -1 1 5.216 0.63 0.20 0.23
29 GLY_xac GLY_xae -1 1 1.091 -0.61 -0.44 -0.40
30 GLY_xac GLY_xad -1 1 2.627 -0.21 -0.21 -0.16
31 GLY_xac GLY_xab -1 1 2.743 -0.64 -0.52 -0.52
32 GLY_xac GLY_xag -1 1 4.086 -0.12 -0.25 -0.25
33 HIS_xa HIS_xam -1 1 2.769 -0.20 -0.14 -0.10
34 HIS_xa HIS_xah -1 1 2.992 -0.11 0.08 0.12
35 HIS_xa HIS_xau -1 1 7.318 0.41 0.16 0.29
36 HIS_xa HIS_xav -1 1 7.370 0.24 0.38 0.41
37 ILE_xae ILE_xaj -1 1 0.187 -0.20 0.01 -0.01
38 ILE_xae ILE_xa -1 1 0.595 -0.28 -0.14 -0.15
39 ILE_xae ILE_xag -1 1 0.963 -0.19 -0.07 -0.06
40 ILE_xae ILE_xak -1 1 0.995 -0.36 -0.26 -0.24
41 LEU_xap LEU_xad -1 1 0.338 -0.12 -0.14 -0.14
42 LEU_xap LEU_xae -1 1 1.524 0.14 -0.04 -0.03
43 LEU_xap LEU_xbb -1 1 1.686 -0.22 -0.28 -0.27
44 LEU_xap LEU_xa -1 1 1.952 0.16 0.06 0.01
45 LYS_xap LYS_xao -1 1 0.058 -0.07 -0.07 -0.08
46 LYS_xap LYS_xan -1 1 0.199 -0.01 -0.01 -0.01
47 LYS_xap LYS_xas -1 1 0.456 0.18 0.02 0.05
48 LYS_xap LYS_xat -1 1 0.540 0.29 0.01 0.01
49 MET_xbf MET_xag -1 1 1.814 -0.30 -0.10 -0.07
50 MET_xbf MET_xbm -1 1 2.459 -0.14 0.08 0.23
51 MET_xbf MET_xav -1 1 2.466 -0.19 -0.00 0.04
52 MET_xbf MET_xbo -1 1 2.896 -0.09 0.24 0.29
53 PHE_xaw PHE_xab -1 1 0.872 -0.15 0.14 0.10
54 PHE_xaw PHE_xar -1 1 1.719 0.22 0.25 0.16
55 PHE_xaw PHE_xan -1 1 1.840 0.12 0.07 0.09
56 PHE_xaw PHE_xal -1 1 1.889 0.29 0.19 0.16
57 PRO_xae PRO_xad -1 1 1.396 0.16 0.14 0.20
58 PRO_xae PRO_xac -1 1 3.211 0.26 0.04 0.11
59 PRO_xae PRO_xaf -1 1 4.187 0.21 -0.02 0.09
60 PRO_xae PRO_xab -1 1 6.014 0.09 -0.07 0.04
61 SER_xad SER_xah -1 1 3.026 0.02 0.05 0.06
62 SER_xad SER_xaf -1 1 3.103 -0.04 -0.01 0.00
63 SER_xad SER_xak -1 1 3.513 0.35 0.40 0.48
64 SER_xad SER_xar -1 1 4.183 -0.56 -0.50 -0.44
65 THR_xa THR_xab -1 1 1.339 0.94 0.82 0.94
66 THR_xa THR_xag -1 1 3.080 0.69 0.54 0.55
67 THR_xa THR_xah -1 1 3.506 0.89 0.68 0.74
68 THR_xa THR_xal -1 1 4.224 0.91 0.75 0.79
69 TRP_xao TRP_xag -1 1 1.293 -0.30 -0.10 -0.15
70 TRP_xao TRP_xah -1 1 2.828 0.27 -0.08 -0.21
71 TRP_xao TRP_xaf -1 1 3.244 0.63 0.40 0.23
72 TRP_xao TRP_xac -1 1 4.057 0.08 -0.09 -0.15
73 TYR_xag TYR_xar -1 1 0.093 0.10 0.09 0.09
74 TYR_xag TYR_xab -1 1 0.903 -0.03 0.26 0.21
75 TYR_xag TYR_xah -1 1 1.707 0.20 0.15 0.17
76 TYR_xag TYR_xan -1 1 1.772 0.30 0.33 0.23
77 VAL_xad VAL_xaj -1 1 0.849 -0.09 -0.10 -0.11
78 VAL_xad VAL_xah -1 1 0.860 -0.02 -0.09 -0.06
79 VAL_xad VAL_xaf -1 1 1.355 0.13 0.12 0.12
80 VAL_xad VAL_xak -1 1 1.484 0.20 0.05 0.03
MD 0.10 0.11 0.11
MAD 0.26 0.22 0.22
RMSD 0.34 0.29 0.30