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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required7-Mar-2024C1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1560.14642605; Eh
Login required26-Mar-2024C1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1522.14762751; Eh
thumbnail.jpeg17-May-2018C10Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--1054.58921960; eV
Login required7-Mar-2024C10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB3LYP6-31G* SDD GENECP-1675.91375346; Eh
thumbnail.jpeg12-Mar-2022c100_surf-peroxo-cov_025-geo_optGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--383.55788152; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-geo_optGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--383.55788152; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-geo_opt-xps-o29Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--522.16152094; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-geo_opt-xps-o30Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--522.14603095; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-geo_opt-xps-o31Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--519.50157132; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-geo_opt-xps-o32Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--519.36301363; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-geo_opt-xps-o33Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--519.35146910; eV
thumbnail.jpeg12-Mar-2022c100_surf-peroxo-cov_025-pt_adsGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--389.51514325; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-pt_adsGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--389.51514325; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-pt_ads-xps-icorelvl0Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--389.54863958; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-pt_ads-xps-o29Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--526.94264618; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-pt_ads-xps-o30Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--527.97855335; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-pt_ads-xps-o31Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--528.18507738; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-pt_ads-xps-o32Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--527.17004641; eV
thumbnail.jpeg3-Mar-2022c100_surf-peroxo-cov_025-pt_ads-xps-o33Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--527.17008147; eV
thumbnail.jpeg12-Mar-2022c100_surf-peroxo-cov_050_diag-geo_optGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--388.83248025; eV