1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required16-Jul-2024/M_Fe_N_din6_s_c4_0124/Rh_Fe_N_din6_s_c4_0124 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--614.99107177; eV
thumbnail.jpeg23-Oct-2025re-bpy-3co-SOOred-2e_M2Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1463.62245565; Eh
thumbnail.jpeg23-Oct-2025re-bpy-3co-SOO-2e_M1Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1463.54922912; Eh
Login required26-Aug-2024geom16_nox3_w5_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1353.0872308; Eh
Login required26-Aug-2024geom16_nox3_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1352.6372886; Eh
Login required26-Aug-2024geom297_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9593861; Eh
Login required26-Aug-2024geom59_ae_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6741.58256733; Eh
Login required26-Aug-2024geom107_ae_A_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6745.2967156; Eh
Login required26-Aug-2024geom107_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4217329; Eh
thumbnail.jpeg6-Sep-2024/PBE/Nb Nb01O03-2HBuils, JordiADF; 2019Geometry optimizationPBETZP-1.28919126; Eh
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