1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom35_nox2_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1105.5777468; Eh
Login required26-Aug-2024geom121_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.6493133; Eh
Login required26-Aug-2024geom1_aa_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6868.31024076; Eh
Login required26-Aug-2024geom6_opt_w5García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-382.159545299; Eh
Login required26-Aug-2024geom1_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4194685; Eh
thumbnail.jpeg6-Sep-2024/BP86/Mo Mo18O65-17HBuils, JordiADF; 2019Single pointBP86TZP-
thumbnail.jpeg25-Jun-2024/Intermediates/Cu/100 HNMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg25-Jun-2024/Intermediates/Pd/100 HOMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg7-Mar-2024pm4Ad1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* GEN-463.356762202; Eh
thumbnail.jpeg7-Mar-2024pm4BaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* GEN-463.343494222; Eh
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