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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017Int7cde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.07421427; Eh
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe FM_HSEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--23.17402398; eV
thumbnail.jpeg14-Sep-2016O-t_13L_105Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1287.49615937; eV
thumbnail.jpeg14-Sep-2016O-t_13L_001Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1291.91867127; eV
thumbnail.jpeg21-Jul-2017Int8d_and_Int9dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.09242381; Eh
thumbnail.jpeg21-Jul-2017TS(5-6)dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; LANL2DZ; SDD-1266.02090502; Eh
thumbnail.jpeg21-Jul-2017TS(2-3)dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; LANL2DZ; SDD-1266.00748139; Eh
thumbnail.jpeg21-Jul-2017Int4dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.03830079; Eh
thumbnail.jpeg21-Jul-2017Int6dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.02366165; Eh
thumbnail.jpeg21-Jul-2017Int5dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.04066516; Eh
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