1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom24_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9647593; Eh
thumbnail.jpeg6-Sep-2024/M06L/V V05O15-0HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo02O10-7HBuils, JordiADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo02O07-1HBuils, JordiADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg27-Jul-2024/Ni_211/TS TS_CHO__CH+OGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--651.44673243; eV
Login required26-Aug-2024geom24_nox3_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1352.6164327; Eh
Login required26-Aug-2024geom0_ee_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6618.4745343; Eh
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo01O06-8HBuils, JordiADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg18-Jun-2024/Transition_states/Cd/0001 2325-2223Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Cd/0001 2213-2112Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--
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