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 trimethyl phosphate (TMP). 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(-)
|
-1.15
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cd(2+)
|
ClO4(-)
|
-1.19
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Co(2+)
|
ClO4(-)
|
-1.31
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cr(3+)
|
ClO4(-)
|
-0.97
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cu(2+)
|
ClO4(-)
|
-0.85
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Fe(3+)
|
ClO4(-)
|
-1.25
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ga(3+)
|
ClO4(-)
|
-1.07
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
La(3+)
|
ClO4(-)
|
-1.57
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Mn(2+)
|
ClO4(-)
|
-1.31
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ni(2+)
|
ClO4(-)
|
-1.21
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Sc(3+)
|
ClO4(-)
|
-1.53
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Zn(2+)
|
ClO4(-)
|
-1.29
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Al(3+)
|
NO3(-)
|
-0.56
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cd(2+)
|
NO3(-)
|
-0.84
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Co(2+)
|
NO3(-)
|
-0.98
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cr(3+)
|
NO3(-)
|
-0.55
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Cu(2+)
|
NO3(-)
|
-0.64
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Fe(3+)
|
NO3(-)
|
-0.95
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ga(3+)
|
NO3(-)
|
-0.64
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
La(3+)
|
NO3(-)
|
-1.15
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Mn(2+)
|
NO3(-)
|
-0.99
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Ni(2+)
|
NO3(-)
|
-1.02
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Sc(3+)
|
NO3(-)
|
-1.02
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|
|
|
Zn(2+)
|
NO3(-)
|
-0.97
|
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
|
Published
|