1. Institute of Chemical Research of Catalonia

Browsing by Subject Molecular recognition

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Showing results 1 to 20 of 21  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jun-2024Anionic_Cl_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5059.320251750; Eh
thumbnail.jpeg13-Jun-2024Anionic_Cl_C_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5059.383265240; Eh
thumbnail.jpeg13-Jun-2024Anionic_NO3_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4879.350435635; Eh
thumbnail.jpeg13-Jun-2024Anionic_NO3_C_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4879.411631152; Eh
thumbnail.jpeg13-Jun-2024Anionic_OCN_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4767.180004381; Eh
thumbnail.jpeg13-Jun-2024Anionic_OCN_C_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4767.242583713; Eh
thumbnail.jpeg13-Jun-2024Cl_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-460.2476299202; Eh
thumbnail.jpeg13-Jun-2024IP_Cl_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5430.662242558; Eh
thumbnail.jpeg13-Jun-2024IP_Cl_NAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5430.654764679; Eh
thumbnail.jpeg13-Jun-2024IP_NO3_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5250.688075127; Eh
thumbnail.jpeg13-Jun-2024IP_NO3_C_GEOMETRYBAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5250.680478099; Eh
thumbnail.jpeg13-Jun-2024IP_NO3_NAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5250.680657310; Eh
thumbnail.jpeg13-Jun-2024IP_OCN_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5138.520602652; Eh
thumbnail.jpeg13-Jun-2024IP_OCN_NAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5138.511682308; Eh
thumbnail.jpeg13-Jun-2024NO3_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-280.2759364358; Eh
thumbnail.jpeg13-Jun-2024OCN_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-168.1056288453; Eh
thumbnail.jpeg13-Jun-2024RotaxaneAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-6018.066190537; Eh
thumbnail.jpeg13-Jun-2024TEAAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-371.1949804366; Eh
thumbnail.jpeg13-Jun-2024TEAClAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-831.5055963982; Eh
thumbnail.jpeg13-Jun-2024TEANO3Aragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-651.5265157346; Eh
Showing results 1 to 20 of 21  next >