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Analyte Analysis Search
This page provides a search tool to easily compare different Analyte Analysis Pages of different Generations to help find interesting target systems to detect an analyte of interest. Please select the Generation of calculations and target analyte to start a search. By typing a number into the displacement free energy window, one can impose a maximum threshold on the searched displacement energy. Please note that we increase the publicly available list of analytes when new publication appears and/or patenting process is finished.
- Gen 3
5CB PD PM FCB Cation Anion Computational Method Experimental Response to 5CB Experimental Response to PD Experimental Response to PM Published References -0.91-0.54-0.75Al(3+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesNoYesPublished-0.45-0.17-0.33Cd(2+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.59-0.20-0.35Co(2+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPNoN/AN/APublished-0.56-0.19-0.36Cr(3+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.52-0.13-0.31Cu(2+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/ANoNoPublished-1.03-0.43-0.60Fe(3+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesNoNoPublished-0.77-0.30-0.49Ga(3+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesNoNoPublished-0.85-0.71-0.83La(3+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesNoYesPublished-0.57-0.25-0.42Mn(2+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.47-0.01-0.17Ni(2+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPNoNoNoPublished-0.87-0.63-0.79Sc(3+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/ANoYesPublished-0.48-0.10-0.26Zn(2+)ClO4(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesNoNoPublished-0.79-0.38-0.53Al(3+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.35-0.15-0.28Cd(2+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.56-0.17-0.32Co(2+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesN/AN/APublished-0.66-0.23-0.43Cr(3+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.36-0.09-0.23Cu(2+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.63-0.32-0.36Fe(3+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPNoN/AN/APublished-0.74-0.22-0.45Ga(3+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.67-0.50-0.61La(3+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesN/AN/APublished-0.54-0.29-0.42Mn(2+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.41-0.09-0.22Ni(2+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPNoN/AN/APublished-0.69-0.42-0.53Sc(3+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPN/AN/AN/APublished-0.39-0.11-0.26Zn(2+)NO3(-)M06-2X-D3/def2-TZVP//PBE-D3/def2-SVPYesN/AN/APublished-1.22-0.33-0.50-0.23Al(3+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesNoYesPublished-0.37-0.04-0.08Cu(2+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPN/ANoNoPublished-0.66-0.33-0.56Fe(3+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesNoNoPublished-1.17-0.21-0.39-0.19Ga(3+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesNoNoPublished-0.64-0.34-0.61La(3+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesNoYesPublished-0.47-0.07-0.22Ni(2+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPNoNoNoPublished-0.74-0.50-0.68Sc(3+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPN/ANoYesPublished-0.57-0.12-0.29Zn(2+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesNoNoPublished-0.66Co(2+)ClO4(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPNoN/AN/APublished-0.41Ni(2+)NO3(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPNoN/AN/APublished-0.50-0.67Zn(2+)NO3(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesN/AN/APublished-0.57-0.53La(3+)NO3(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesN/AN/APublished-0.66Co(2+)NO3(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPYesN/AN/APublished-0.400.16Fe(3+)NO3(-)M06-2X-D3/def2-TZVP//PW91/def2-SVPNoN/AN/APublished