1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024pyrrole_phenyl_imine_w4_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-2911.72193056; Eh
thumbnail.jpeg8-Nov-202432-TpBrCF3_2Ag_CHCO2Et_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3255.09590648; Eh
thumbnail.jpeg8-Nov-202433-TpBrCF3_2Ag_CHCO2Et_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3255.09367914; Eh
thumbnail.jpeg8-Nov-202422-TpBrCF3_2Ag_C-pCF3Ph-CO2CH2CF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4080.41118051; Eh
thumbnail.jpeg8-Nov-202421-TpBrCF3_2Ag_C-Ph-CO2EtSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3445.67411274; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W01O06-8HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg8-Nov-202420-TpBrCF3_2Ag_CHCF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3284.37200683; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom5_w3_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3602.7900217; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom3_w4_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3679.259138; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom5_w3_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3603.2866797; Eh
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