1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Aug-2024C60CPH-66-Gd-PCui, ChengxingGaussian; 16; EM64L-G16RevA.03Single point MinimumUM062X6-31G(D,P) SDD GENECP-3245.23258222; Eh
thumbnail.jpeg14-Aug-2024C60CPH-65-Gd-IntCui, ChengxingGaussian; 16; EM64L-G16RevA.03Geometry optimization MinimumUM062XGENECP-3245.19085471; Eh
thumbnail.jpeg8-Nov-202460-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-5437.14357082; Eh
thumbnail.jpeg14-Aug-2024C60Cui, ChengxingGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X6-31G(D,P)-2285.45607860; Eh
thumbnail.jpeg8-Nov-202426-TpBr_3Ag_C-p-CF3Ph-CO2CH2CF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2133.62928148; Eh
thumbnail.jpeg8-Nov-202425-TpBr_3Ag_C-Ph-CO2EtSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1498.88730986; 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
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