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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018CFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1126.68760449; Eh
thumbnail.jpeg20-Feb-2018COrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequencies---455.17630309; eV
thumbnail.jpeg26-Mar-2018C-1PPhMe2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--624.41896387; eV
thumbnail.jpeg2-Apr-2020C-2_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.99482383; Eh
thumbnail.jpeg2-Apr-2020C-3_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.99087987; Eh
thumbnail.jpeg2-Apr-2020C-4_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.98253982; Eh
thumbnail.jpeg26-Mar-2018C-4x4-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimizationPBE--561.10756071; eV
thumbnail.jpeg26-Mar-2018C-5x5-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--743.13122508; eV
thumbnail.jpeg26-Mar-2018C-5x5-2P_(C)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexSingle pointPBE--982.80572888; eV
thumbnail.jpeg26-Mar-2018C-6x6Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--724.69156366; eV
thumbnail.jpeg26-Mar-2018C-6x6-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--965.16731152; eV
thumbnail.jpeg26-Mar-2018C-6x6-2POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--1205.28387410; eV
thumbnail.jpeg23-Jan-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CleanDattila, Federicovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--320.44132838; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.89141507; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.40977068; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.67122185; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.25103912; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.93287292; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.43346849; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.68223642; eV