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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018AFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1126.70258992; Eh
thumbnail.jpeg26-Mar-2018AOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--502.71135114; eV
thumbnail.jpeg26-Mar-2018A1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.14220602; eV
thumbnail.jpeg20-Feb-2018A1_(A)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---355.74262677; eV
Login required30-Oct-2018a1_cleanChuong Nguyën, HuuQuantumEspresso; 6.1Single pointpbeUltrasoft-196888.835360; eV
Login required30-Oct-2018a1_O1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-197755.652585; eV
Login required30-Oct-2018a1_OH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-197792.552328; eV
Login required30-Oct-2018a1_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-198660.250974; eV
thumbnail.jpeg26-Mar-2018A1aOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.17100266; eV
thumbnail.jpeg26-Mar-2018A1bOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.14541995; eV
thumbnail.jpeg26-Mar-2018A1cOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.15490732; eV
thumbnail.jpeg20-Feb-2018A2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---665.31417151; eV
thumbnail.jpeg26-Mar-2018A2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.82571537; eV
thumbnail.jpeg20-Feb-2018A3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---665.34279435; eV
thumbnail.jpeg26-Mar-2018A3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.56368357; eV
thumbnail.jpeg20-Feb-2018A4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---355.43437885; eV
thumbnail.jpeg26-Mar-2018A4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.69913096; eV
thumbnail.jpeg26-Mar-2018A5Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--567.31843458; eV
thumbnail.jpeg26-Mar-2018A6Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.56975145; eV
thumbnail.jpeg26-Mar-2018A7Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.66663040; eV