1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202436-TpF27_Ag_CHCO2Et_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4571.29961952; Eh
thumbnail.jpeg8-Nov-202438-TpF27_Ag_CHCO2Et_CH4_Oxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4571.29833603; Eh
thumbnail.jpeg8-Nov-202439-TpF27_Ag_CHCO2Et_CH4_Oxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-4571.29287521; Eh
thumbnail.jpeg8-Nov-202437-TpF27Ag_CHCO2Et_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-4571.29819454; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W03O11-2HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg6-Sep-2024/M06L/W W01O06-6HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg8-Nov-202409-TSPrim-EthOxyASciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73622947; Eh
thumbnail.jpeg8-Nov-202410-TSPrim-EthOxyBSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73915506; Eh
thumbnail.jpeg8-Nov-202407-TSPrim-OxyASciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73031039; Eh
thumbnail.jpeg8-Nov-202408-TSPrim-OxyBSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73304066; Eh
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