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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Oct-2019RbF(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--205.10876665; eV
thumbnail.jpeg7-Oct-2019NaCl(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 15:02:45) complexGeometry optimizationDFT--77.17596360; eV
thumbnail.jpeg7-Oct-2019YSe(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--269.54036273; eV
thumbnail.jpeg7-Oct-2019SnAs(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--86.07339761; eV
thumbnail.jpeg7-Oct-2019TlF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--81.87152635; eV
thumbnail.jpeg7-Oct-2019CaS(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--98.49976087; eV
thumbnail.jpeg7-Oct-2019RbF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--85.31615197; eV
thumbnail.jpeg7-Oct-2019YSe(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--117.67338241; eV
thumbnail.jpeg7-Oct-2019KH(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--66.10552469; eV
thumbnail.jpeg7-Oct-2019CdS(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2019 13:00:52) complexSingle pointDFT--176.12822419; eV
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