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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Apr-2020cu-11eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.20202715; eV
Login required7-Feb-2022/energy-references gas-CO2Dattila, Federicovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--22.96215586; 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
Login required14-Feb-2022/intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-n02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--614.47667333; eV
Login required14-Feb-2022/intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-n03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--599.11105721; eV
Login required14-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
Login required7-Feb-2022/energy-references gas-H2ODattila, Federicovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--14.21877278; eV
Login required7-Feb-2022/energy-references gas-H2Dattila, Federicovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--6.76639487; eV
Login required14-Feb-2022/intermediates-electric-field Cu(111)-6x6-CuOCHO-E-n03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--568.09321527; eV
Login required14-Feb-2022/intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--439.02239173; eV
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