1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom0_partial_diimine_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-2646.1812948; Eh
Login required26-Aug-2024geom268_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9624482; Eh
Login required26-Aug-2024geom15_ae_A_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6745.2960426; Eh
thumbnail.jpeg6-Sep-2024/M06L/Nb Nb01O05-3HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom53_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1380456; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 1111-1101+0011Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 1112-1001+0111Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Cd/0001 2411-2401+0011Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--
thumbnail.jpeg26-Jul-2024/Ni_111_adat CO+OH+H_1González Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--967.09265024; eV
Login required26-Aug-2024geom0_nox_w8_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-935.358132; Eh
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