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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2022MeOBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-115.226460871; Eh
thumbnail.jpeg13-Jul-2022MeOBpinBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-526.628512911; Eh
thumbnail.jpeg13-Jul-2022MeOHBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-115.763445985; Eh
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulkStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.91582121; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-10Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.75103038; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-15Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.57150515; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-2Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.91195242; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-3Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.90262965; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-4Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.88984444; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-5Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.87387585; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-m10Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.65687901; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-m15Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.26318927; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-m2Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.90939901; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-m3Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.89748009; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-m4Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.88075882; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu-bulk-m5Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.85866996; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu1Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--0.24182536; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu100Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--109.52549268; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu111Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--223.70563508; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/Cu_structures Cu12Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--29.59689801; eV