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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2sqrt2xsqrt2-2CO-B-50MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--87.55431207; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-2x2-CO-T-25MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--286.05126803; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--125.91867244; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-3sqrt2xsqrt2-4CO-2T2B-67MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--585.59683613; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-5x2-8CO-4T4B-80MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--264.82808397; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-3x3-CO-B-11MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--565.34450690; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2x2-CO-B-25MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.73159575; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CO-T-11MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--141.67055086; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-c5sqrt2xsqrt2-6CO-2T4B-60MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--701.53719511; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-c5sqrt2xsqrt2-6CO-T-60MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--234.15943436; eV
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