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 water. Please note that we update the publicly available list of metal cations when new publication appears and/or patenting process is finished. Details of the computational and experimental procedures can be found here: 10.1002/adfm.201703581.
Analyte Data Table
| Cation | Anion | Binding Energy (eV) | Computational Method | Published | References |
|---|---|---|---|---|---|
|
Al(3+)
|
ClO4(-)
|
-0.49
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Cu(2+)
|
ClO4(-)
|
-0.42
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Fe(3+)
|
ClO4(-)
|
-0.31
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Ga(3+)
|
ClO4(-)
|
-0.44
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
La(3+)
|
ClO4(-)
|
-0.75
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Ni(2+)
|
ClO4(-)
|
-0.92
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Sc(3+)
|
ClO4(-)
|
-0.39
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Zn(2+)
|
ClO4(-)
|
-0.59
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|