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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Apr-2020B-TSInt1b-2bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.35742293; Eh
thumbnail.jpeg27-Mar-2023B-TSInt1b-2bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-2826.43590736; Eh
thumbnail.jpeg25-Apr-2020B-TSInt1d-2dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.36280837; Eh
thumbnail.jpeg27-Mar-2023B-TSInt1d-2dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-2826.44614476; Eh
thumbnail.jpeg25-Apr-2020B-TSInt3b-4bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.18953982; Eh
thumbnail.jpeg27-Mar-2023B-TSInt3b-4bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-2588.11570515; Eh
thumbnail.jpeg25-Apr-2020B-TSInt3d-4dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRBP866-31G* SDD GENECP-4241.18893406; Eh
thumbnail.jpeg27-Mar-2023B-TSInt3d-4dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-2588.11750021; Eh
thumbnail.jpeg27-Mar-2023B-TSInt5b-6bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-5296.36609420; Eh
thumbnail.jpeg27-Mar-2023B-TSInt5d-6dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-5296.36779372; Eh
thumbnail.jpeg21-Oct-2016b1García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg26-Mar-2018B1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--711.33672930; eV
thumbnail.jpeg4-Sep-2023B1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-869.596792633; Eh
Login required7-Mar-2024B1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1331.64504477; Eh
Login required26-Mar-2024B1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1522.09112414; Eh
Login required1-Sep-2023B1-1aXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureUM06DEF2TZVP-1982.8859895; Eh
thumbnail.jpeg12-Mar-2022b110_surf-peroxo-cov_025-geo_opt-xps-o45Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--717.92758502; eV
thumbnail.jpeg12-Mar-2022b110_surf-peroxo-cov_025-geo_opt-xps-o46Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--717.88783235; eV
thumbnail.jpeg12-Mar-2022b110_surf-peroxo-cov_025-geo_opt-xps-o47Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--718.02091027; eV
thumbnail.jpeg12-Mar-2022b110_surf-peroxo-cov_025-geo_opt-xps-o48Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--715.96433563; eV