1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202428-TpBr_3Ag_CHCO2Et_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1308.31185437; Eh
thumbnail.jpeg8-Nov-202430-TpBr_3Ag_CHCO2Et_CH4_Oxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1308.31020329; 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-202402-PropaneSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-119.160636794; Eh
thumbnail.jpeg12-Nov-2024/SN2_Vs_CHAA INT1_CHAAApaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D) LANL2DZ GENECP-1593.68351153; Eh
thumbnail.jpeg12-Nov-2024/SN2_Vs_CHAA INT2_SN2Apaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D) LANL2DZ GENECP-1593.68128673; Eh
thumbnail.jpeg12-Nov-2024/SN2_Vs_CHAA INT1_SN2Apaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D) LANL2DZ GENECP-1593.69345831; Eh
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