1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom37_partial_diimine_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-2646.1703905; Eh
Login required26-Aug-2024geom1_w8_nodisp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-611.7564559; Eh
Login required26-Aug-2024geom74_nox_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-782.0852209; Eh
Login required26-Aug-2024geom74_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.6434129; Eh
Login required26-Aug-2024geom12_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1275061; Eh
Login required26-Aug-2024geom1_w8_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-611.494626308; Eh
Login required26-Aug-2024geom37_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-764.3479238; Eh
Login required26-Aug-2024geom231_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9634247; Eh
Login required26-Aug-2024geom49_nox_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-629.1961739; Eh
thumbnail.jpeg25-Jun-2024/Intermediates/Ni/111 C2H3O_4Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
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