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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
Login required2-Apr-2020C-2_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.99482383; Eh
Login required2-Apr-2020C-3_triplet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2398.99087987; Eh
Login required2-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.jpeg26-Mar-2018C-PMe3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--571.02690655; eV
thumbnail.jpeg27-Mar-2018C-PPh3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--729.09563407; eV
Login required30-Oct-2018c00001Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-208218.943426; eV
Login required26-Jun-2020c00001Chuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-129138.535118; eV
Login required5-Nov-2018c00002Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-208217.717413; eV
Login required26-Jun-2020c00002Chuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-129138.572542; eV
Login required5-Nov-2018c00003Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-208217.661857; eV
Login required26-Jun-2020c00003Chuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-129138.269083; eV