1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202465-TpBr_3Ag_CHCF3_CH4_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1378.12270324; Eh
thumbnail.jpeg8-Nov-202466-Rh2-Ac4-CHCO2EtSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) LANL2DZ GEN-1439.62660272; Eh
Login required20-Jun-2025/Mn_proj/Surfaces/112/phonopy/disp_130 disp_130Benzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--1043.61613637; eV
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-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-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
Login required28-Aug-2024ar3no2_rad_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-1181.41081071; Eh
Login required28-Aug-2024ar3no2_rad_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-1181.40937234; Eh
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