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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Feb-2022step_000_t_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPDEF2TZVP DEF2QZVP GEN-26981.8816319; Eh
thumbnail.jpeg11-Feb-2022step_004_tPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2487.66500772; Eh
thumbnail.jpeg11-Feb-2022step_003_tPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2487.66528131; Eh
thumbnail.jpeg11-Feb-2022step_005_tPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2487.66458227; Eh
thumbnail.jpeg12-Mar-2021/hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_75-ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.20752153; eV
thumbnail.jpeg12-Mar-2021/hubbard-correction Cu(100)-2x2-6l-CO-B-U-1_25-CDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--102.27622611; eV
thumbnail.jpeg12-Mar-2021/hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_50-ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.34539539; eV
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-8x2-14CO-8T6B-el-0_40Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--442.37495265; eV
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-5x2-8CO-6T2B-el-0_40Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--265.34591048; eV
thumbnail.jpeg12-Mar-2021/hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_75-CDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.29453185; eV
Results 1641-1650 of 3470 (Search time: 0.003 seconds).