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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-51

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 6 of 6
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Oct-2017hsls-KCoFe(CN)6+H2O_HSE03-13Hegner, Franziska Simone-Geometry optimization---563.79668070; eV
thumbnail.jpeg16-Oct-2017lsls-KCoFe(CN)6+H2O_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---567.81949966; eV
thumbnail.jpeg16-Oct-2017H2O-solv_HSE03-13Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---16.68922401; eV
thumbnail.jpeg16-Oct-2017hsls-KCoFe(CN)6_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---545.96969508; eV
thumbnail.jpeg16-Oct-2017Fe2O3_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---283.55862390; eV
thumbnail.jpeg16-Oct-2017lsls-KCoFe(CN)6_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---551.38768993; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 6 of 6
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