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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d260Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.85761709; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO2_Vert_Scan d300Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--269.88972354; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO_migration NEB_01Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--262.76022891; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO_migration NEB_02Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--262.72668587; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO_migration NEB_03Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--262.69213740; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO_migration NEB_04Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--262.64892084; eV
Login required14-Oct-2024/Cu_Metal/Cu_111/CO_migration NEB_05Bru, Gerardvasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--262.63860300; eV
thumbnail.jpeg11-Mar-2024CuPSSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3572.27994488; Eh
thumbnail.jpeg11-Mar-2024CuPS-reducedSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3572.36523688; Eh