back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to Amino20x4 main page   back to MN12SX main page

Amino20x4 results

Density functional: MN12SX

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 1.14 0.95
2 ALA_xag ALA_xak -1 1 3.049 0.25 -0.02
3 ALA_xag ALA_xai -1 1 3.319 0.55 0.32
4 ALA_xag ALA_xab -1 1 5.044 0.57 0.50
5 ARG_xci ARG_xak -1 1 1.576 -1.01 -0.55
6 ARG_xci ARG_xbv -1 1 2.529 -1.07 -0.80
7 ARG_xci ARG_xbx -1 1 2.800 -1.27 -1.00
8 ARG_xci ARG_xby -1 1 6.459 -0.47 -0.60
9 ASN_xaf ASN_xaj -1 1 0.388 -1.03 -0.96
10 ASN_xaf ASN_xae -1 1 4.109 -0.21 -0.10
11 ASN_xaf ASN_xab -1 1 4.760 -0.31 -0.18
12 ASN_xaf ASN_xah -1 1 6.532 -0.45 -0.34
13 ASP_xaz ASP_xad -1 1 0.157 0.11 0.23
14 ASP_xaz ASP_xay -1 1 1.974 1.46 1.50
15 ASP_xaz ASP_xau -1 1 2.897 1.14 1.03
16 ASP_xaz ASP_xbc -1 1 3.113 1.15 1.10
17 CYS_xai CYS_xah -1 1 0.277 0.23 0.21
18 CYS_xai CYS_xag -1 1 0.979 -0.02 -0.12
19 CYS_xai CYS_xao -1 1 0.992 0.26 0.24
20 CYS_xai CYS_xal -1 1 2.373 -0.70 -0.83
21 GLN_xai GLN_xan -1 1 0.424 0.35 0.27
22 GLN_xai GLN_xat -1 1 3.272 0.64 0.81
23 GLN_xai GLN_xap -1 1 4.045 0.84 0.89
24 GLN_xai GLN_xal -1 1 4.152 0.72 0.68
25 GLU_xbi GLU_xav -1 1 1.335 0.14 0.27
26 GLU_xbi GLU_xal -1 1 1.545 -0.03 0.28
27 GLU_xbi GLU_xar -1 1 2.939 0.27 0.56
28 GLU_xbi GLU_xad -1 1 5.216 0.36 -0.05
29 GLY_xac GLY_xae -1 1 1.091 -1.34 -1.13
30 GLY_xac GLY_xad -1 1 2.627 -0.48 -0.42
31 GLY_xac GLY_xab -1 1 2.743 -1.64 -1.50
32 GLY_xac GLY_xag -1 1 4.086 -0.89 -0.98
33 HIS_xa HIS_xam -1 1 2.769 -1.60 -1.48
34 HIS_xa HIS_xah -1 1 2.992 -0.53 -0.29
35 HIS_xa HIS_xau -1 1 7.318 -1.05 -1.18
36 HIS_xa HIS_xav -1 1 7.370 -0.88 -0.68
37 ILE_xae ILE_xaj -1 1 0.187 0.13 0.32
38 ILE_xae ILE_xa -1 1 0.595 0.06 0.19
39 ILE_xae ILE_xag -1 1 0.963 -0.46 -0.34
40 ILE_xae ILE_xak -1 1 0.995 -0.61 -0.48
41 LEU_xap LEU_xad -1 1 0.338 -0.20 -0.21
42 LEU_xap LEU_xae -1 1 1.524 -0.21 -0.38
43 LEU_xap LEU_xbb -1 1 1.686 -0.27 -0.30
44 LEU_xap LEU_xa -1 1 1.952 0.28 0.13
45 LYS_xap LYS_xao -1 1 0.058 0.10 0.09
46 LYS_xap LYS_xan -1 1 0.199 -0.01 -0.01
47 LYS_xap LYS_xas -1 1 0.456 0.09 -0.04
48 LYS_xap LYS_xat -1 1 0.540 0.17 -0.12
49 MET_xbf MET_xag -1 1 1.814 1.28 1.49
50 MET_xbf MET_xbm -1 1 2.459 0.34 0.82
51 MET_xbf MET_xav -1 1 2.466 0.23 0.44
52 MET_xbf MET_xbo -1 1 2.896 0.38 0.76
53 PHE_xaw PHE_xab -1 1 0.872 0.61 0.85
54 PHE_xaw PHE_xar -1 1 1.719 0.91 0.85
55 PHE_xaw PHE_xan -1 1 1.840 0.63 0.59
56 PHE_xaw PHE_xal -1 1 1.889 -0.17 -0.33
57 PRO_xae PRO_xad -1 1 1.396 0.35 0.39
58 PRO_xae PRO_xac -1 1 3.211 -0.20 -0.33
59 PRO_xae PRO_xaf -1 1 4.187 -0.15 -0.25
60 PRO_xae PRO_xab -1 1 6.014 -0.69 -0.73
61 SER_xad SER_xah -1 1 3.026 -0.21 -0.17
62 SER_xad SER_xaf -1 1 3.103 -0.21 -0.17
63 SER_xad SER_xak -1 1 3.513 -0.33 -0.20
64 SER_xad SER_xar -1 1 4.183 -0.58 -0.45
65 THR_xa THR_xab -1 1 1.339 0.26 0.23
66 THR_xa THR_xag -1 1 3.080 0.06 -0.07
67 THR_xa THR_xah -1 1 3.506 -0.31 -0.47
68 THR_xa THR_xal -1 1 4.224 -0.33 -0.47
69 TRP_xao TRP_xag -1 1 1.293 0.53 0.68
70 TRP_xao TRP_xah -1 1 2.828 0.10 -0.39
71 TRP_xao TRP_xaf -1 1 3.244 -0.01 -0.46
72 TRP_xao TRP_xac -1 1 4.057 -0.05 -0.28
73 TYR_xag TYR_xar -1 1 0.093 0.02 -0.00
74 TYR_xag TYR_xab -1 1 0.903 0.64 0.88
75 TYR_xag TYR_xah -1 1 1.707 0.70 0.64
76 TYR_xag TYR_xan -1 1 1.772 0.93 0.86
77 VAL_xad VAL_xaj -1 1 0.849 -0.10 -0.12
78 VAL_xad VAL_xah -1 1 0.860 -0.66 -0.68
79 VAL_xad VAL_xaf -1 1 1.355 0.08 0.07
80 VAL_xad VAL_xak -1 1 1.484 0.33 0.17
MD -0.02 0.00
MAD 0.50 0.51
RMSD 0.65 0.64