1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202431-TpBr_3Ag_CHCO2Et_CH4_Oxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-1308.30130443; Eh
thumbnail.jpeg8-Nov-202429-TpBr_3Ag_CHCO2Et_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1308.30437203; Eh
thumbnail.jpeg8-Nov-202427-TpBr_3Ag_CHCF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1337.59247813; Eh
thumbnail.jpeg8-Nov-202400-TpBrCF3_2Ag_CHCO2EtSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3214.56317628; Eh
thumbnail.jpeg8-Nov-202401-TpBrCF3_2Ag_CHCF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3284.37224078; Eh
thumbnail.jpeg8-Nov-202403-TpBrCF3_2AgSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2908.13217373; Eh
thumbnail.jpeg8-Nov-202404-CO2EtProdPrimSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-425.686594117; Eh
thumbnail.jpeg8-Nov-202405-CO2EtProdSecSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-425.687633495; Eh
thumbnail.jpeg8-Nov-202402-PropaneSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-119.160636794; Eh
thumbnail.jpeg14-Aug-2024C60CPH-66-La3+-IntCui, ChengxingGaussian; 16; EM64L-G16RevA.03Geometry optimization MinimumRM062X6-31G(D,P) SDD GENECP-2913.98745322; Eh
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