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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017Int3dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.04511371; Eh
thumbnail.jpeg14-Sep-2016O-t_13L_198Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1280.26383946; eV
thumbnail.jpeg14-Sep-2016O-t_13L_136Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1286.60596086; eV
thumbnail.jpeg21-Jul-2017Int10dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.07515528; Eh
thumbnail.jpeg21-Jul-2017TS(4-5)ide Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.19456595; Eh
thumbnail.jpeg21-Jul-2017TS(4-7)ide Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.17339068; Eh
thumbnail.jpeg21-Jul-2017TS(5i-5k)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.18744554; Eh
thumbnail.jpeg21-Jul-2017TS(5j-5L)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.18767743; Eh
thumbnail.jpeg21-Jul-2017TS(4i-4ij)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.17798461; Eh
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe AFM_HSEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--21.99994145; eV
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