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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations MECPFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1621.75006122; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1740.99750973; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations AllylacetateFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-345.910038240; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 7Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2752.01733165; Eh
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-5x2-8CO-6T2B-80MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--264.40851360; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-5x2-8CO-2T6B-80MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--264.32591214; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-4x2-6CO-2T4B-75MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--205.51430979; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-4x2-6CO-4T2B-75MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--205.52273320; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies frq-Cu(100)-5x2-8CO-4T4B-80MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--264.34145869; eV
thumbnail.jpeg2-Feb-2021Cu(100)-3sqrt2x3sqrt2-CObCOt-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--352.00987121; eV
Results 91-100 of 1046 (Search time: 0.002 seconds).