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 chlorine gas. 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: 10.1002/anie.201803194.
Analyte Data Table
| Cation | Anion | Binding Energy (eV) | Computational Method | Published | References |
|---|---|---|---|---|---|
|
Ni(2+)
|
ClO4(-)
|
0.27
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Mn(2+)
|
ClO4(-)
|
1.86
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Cr(3+)
|
ClO4(-)
|
0.85
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|
|
|
Al(3+)
|
ClO4(-)
|
0.90
|
M06-2X-D3/def2-TZVP//PW91/def2-SVP
|
Published
|