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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-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.jpeg7-Feb-2022/energy-references gas-CO2Dattila, Federicovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--22.96215586; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(111)-6x6-CuHCO3-E-n03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--575.31816441; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(711)-1x6-Cu2CO-E-p03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--395.76681132; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(711)-1x6-CuCO-E-p01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--395.69230246; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(111)-6x6-CuH-E-p02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--558.71048457; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(111)-6x6-CuH-E-n02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--558.94768595; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(111)-6x6-CO3-E-p03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--544.72434585; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(111)-6x6-CO3-E-n01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--544.02058548; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(111)-6x6-CO3-E-p01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--544.15510975; eV
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