1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-202337_Int1_kO_NiSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3200.69671624; Eh
Login required26-Aug-2024geom41_aa_A_opt_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-6869.93059228; Eh
Login required26-Aug-2024geom41_LLT_nox2_w5García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1029.1415552; Eh
Login required26-Aug-2024geom41_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.3441143; Eh
Login required26-Aug-2024geom41_nox2_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1487.7729381; Eh
Login required26-Aug-2024geom41_aa_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6868.31500942; Eh
Login required26-Aug-2024geom41_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4113155; Eh
thumbnail.jpeg1-May-2023/Energy-profiles/a-TiO₂-1vac a-DFF_2OHMorales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--1250.60700603; eV
thumbnail.jpeg1-May-2023/Energy-profiles/r-TiO₂-1vac r-MFMorales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--2023.63716749; eV
Login required19-Mar-2026/VMo V01Mo12O40-0H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-16.45834867; Eh
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