DMMP

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 dimethyl methylphosphonate (DMMP). 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/adfm.201703581, 10.1039/c7sm01981e, 10.1021/acsami.0c05777

Analyte Data Table
Cation Anion Metal Binding Energy (eV) Computational Method Published References
Al(3+)
ClO4(-)
-1.34
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Cd(2+)
ClO4(-)
-1.28
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Co(2+)
ClO4(-)
-1.37
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Cr(3+)
ClO4(-)
-1.01
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Cu(2+)
ClO4(-)
-1.08
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Fe(3+)
ClO4(-)
-1.37
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Ga(3+)
ClO4(-)
-1.30
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
La(3+)
ClO4(-)
-1.71
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Mn(2+)
ClO4(-)
-1.41
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Ni(2+)
ClO4(-)
-1.32
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Sc(3+)
ClO4(-)
-1.62
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1021/acsami.0c05777
Zn(2+)
ClO4(-)
-1.37
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Al(3+)
NO3(-)
-0.72
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Cd(2+)
NO3(-)
-0.95
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Co(2+)
NO3(-)
-1.04
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Cr(3+)
NO3(-)
-0.66
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Cu(2+)
NO3(-)
-0.75
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Fe(3+)
NO3(-)
-1.03
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Ga(3+)
NO3(-)
-0.77
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
La(3+)
NO3(-)
-1.30
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Mn(2+)
NO3(-)
-1.19
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Ni(2+)
NO3(-)
-1.08
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Sc(3+)
NO3(-)
-1.26
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Zn(2+)
NO3(-)
-1.05
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Published
10.1021/acsami.0c05777
Al(3+)
ClO4(-)
-1.14
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
Cu(2+)
ClO4(-)
-0.87
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
Fe(3+)
ClO4(-)
-1.09
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
Ga(3+)
ClO4(-)
-1.20
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
La(3+)
ClO4(-)
-1.49
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
Ni(2+)
ClO4(-)
-1.51
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
Sc(3+)
ClO4(-)
-1.50
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
Zn(2+)
ClO4(-)
-1.41
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1002/adfm.201703581
Co(2+)
ClO4(-)
-1.42
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1039/c7sm01981e
Ni(2+)
NO3(-)
-1.18
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1039/c7sm01981e
Zn(2+)
NO3(-)
-1.15
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1039/c7sm01981e
La(3+)
NO3(-)
-1.19
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1039/c7sm01981e
Co(2+)
NO3(-)
-1.13
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1039/c7sm01981e
Fe(3+)
NO3(-)
-0.73
M06-2X-D3/def2-TZVP//PW91/def2-SVP
Published
10.1039/c7sm01981e
Ni(2+)
ClO4(-)
P(4VP-co-DVB)
-0.96
M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP
Unpublished
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