1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2025/Ti(0001)/Imines/Ethanimine config_1Van Hout, Thomasvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--408.49560995; eV
Login required19-Mar-2026/AsMoW As01Mo08W03O39-2H-iso-731640Buils, JordiADF; 2019; 304Geometry optimizationPBETZP-16.24087064; Eh
Login required19-Mar-2026/AsMoW As01Mo06W06O40-0H-iso-1612800Buils, JordiADF; 2019; 304Geometry optimizationPBETZP-16.54523074; Eh
Login required26-Aug-2024geom91_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.331423; Eh
Login required26-Aug-2024geom91_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0151149; Eh
thumbnail.jpeg6-Sep-2024/M06L/Nb Nb03O10-1HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom91_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4040756; Eh
thumbnail.jpeg6-Sep-2024/M06L/Nb Nb07O22-0HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom90_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7838956; Eh
Login required26-Aug-2024geom90_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-764.3457083; Eh
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