Generation
Gen 3
In this Analyte Page, we summarize the calculated Generation 3 (Neutral Anion Model) binding free energy (in eV; 1 eV = 96.5 kJ/mol) of methyl dichlorophosphate (MDCP). Please note that we update the publicly available list of metal cations and anions when new publication appears and/or patenting process is finished. Details of the computational and experimental procedures can be found here: 10.1021/acsami.0c05777
Analyte Data Table
| Cation | Anion | Binding Energy (eV) | Computational Method | Published | References |
|---|---|---|---|---|---|
|
Al(3+)
|
ClO4(-)
|
-0.69
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cd(2+)
|
ClO4(-)
|
-0.81
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Co(2+)
|
ClO4(-)
|
-0.88
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cr(3+)
|
ClO4(-)
|
-0.53
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cu(2+)
|
ClO4(-)
|
-0.58
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Fe(3+)
|
ClO4(-)
|
-0.69
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ga(3+)
|
ClO4(-)
|
-0.55
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
La(3+)
|
ClO4(-)
|
-1.08
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Mn(2+)
|
ClO4(-)
|
-0.99
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ni(2+)
|
ClO4(-)
|
-0.89
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Sc(3+)
|
ClO4(-)
|
-0.94
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Zn(2+)
|
ClO4(-)
|
-0.93
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Al(3+)
|
NO3(-)
|
-0.20
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cd(2+)
|
NO3(-)
|
-0.55
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Co(2+)
|
NO3(-)
|
-0.60
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cr(3+)
|
NO3(-)
|
-0.20
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cu(2+)
|
NO3(-)
|
-0.39
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Fe(3+)
|
NO3(-)
|
-0.57
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ga(3+)
|
NO3(-)
|
-0.21
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
La(3+)
|
NO3(-)
|
-0.78
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Mn(2+)
|
NO3(-)
|
-0.74
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ni(2+)
|
NO3(-)
|
-0.72
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Sc(3+)
|
NO3(-)
|
-0.72
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Zn(2+)
|
NO3(-)
|
-0.65
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|