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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-c5sqrt2xsqrt2-3CO-BT-el-0_60Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--235.21678458; eV
thumbnail.jpeg12-Mar-2021/hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_50-CDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.46746016; eV
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-6x2-10CO-6T4B-el-0_20Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--324.08406632; eV
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-6x2-10CO-4T6B-el-0_60Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--324.97520447; eV
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-4x2-6CO-4T2B-el-0_60Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--206.61102714; eV
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-5x2-8CO-2T6B-el-0_20Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--264.97138471; eV
thumbnail.jpeg12-Mar-2021/electric-field Cu(100)-5x2-8CO-2T6B-el-0_40Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--265.28115416; eV
Login required7-Feb-2022/energy-references gas-C12H8N2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--154.01890333; eV
thumbnail.jpeg12-Mar-2021/hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_25-CDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.60648704; eV
thumbnail.jpeg12-Mar-2021/hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_25-ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.56707903; eV
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