1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202449-k2-TpF27Ag_C-Ph-CO2Et_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4802.38117110; Eh
Login required26-Aug-2024w_B3LYP_6311Gdp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-76.4527381; Eh
thumbnail.jpeg8-Nov-202451-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4802.37967504; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W04O15-0HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
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-202423-TpF27Ag_C-pCF3Ph-CO2CH2CF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-5396.61077596; 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-202424-TpF27Ag_C-Ph-CO2EtSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4761.87262562; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom6_w4_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3679.2600157; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom6_w4_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-3678.78605833; Eh
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