Browsing by Author Bru, Gerard

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2022B2pin2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-822.820571756; Eh
thumbnail.jpeg13-Jul-2022B2pin2OMeBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-938.110104677; Eh
Login required14-Oct-2024/Cu_Metal/Cu_111 CO2_adsBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.99538084; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 CO_ads_hBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--262.76884472; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 CO_ads_h_rPBEBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--210.59251382; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 CO_ads_tBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--262.60127281; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 CO_ads_t_rPBEBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--210.46299427; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 Cu111_slabBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--246.78208582; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 Cu111_slab_rPBEBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--194.66558994; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 H2_adsBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--253.66369622; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 H2O_adsBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--261.45603936; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 H_adsBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--250.55001368; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 O_adsBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--253.35933092; eV
Login required14-Oct-2024/Cu_Metal/Cu_111 OH_adsBru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--257.71054923; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d170Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--268.66477038; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d180Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.09155438; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d190Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.35273704; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d200Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.51910458; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d220Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.70832068; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d240Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.80884784; eV