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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-20

This dataset derived results are published in:

Manuscript title: A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.6b02200

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 72
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Apr-2017K-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---627.46119826; eV
thumbnail.jpeg12-Apr-2017Rb-PB_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---628.34199936; eV
thumbnail.jpeg12-Apr-2017K-PB_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---440.93208081; eV
thumbnail.jpeg12-Apr-2017Rb-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---628.38412989; eV
thumbnail.jpeg12-Apr-2017K-PB_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---440.76185088; eV
thumbnail.jpeg12-Apr-2017Cs-PB_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---630.57816336; eV
thumbnail.jpeg12-Apr-2017Li-PB_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---437.97493417; eV
thumbnail.jpeg12-Apr-2017BG_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---421.29167683; eV
thumbnail.jpeg12-Apr-2017BG_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---421.43066589; eV
thumbnail.jpeg12-Apr-2017Rb2-PW_HSE03_dosHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlySingle point---646.10056685; eV
thumbnail.jpeg12-Apr-2017BG_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlySingle point---605.91411958; eV
thumbnail.jpeg12-Apr-2017f-Na2-PW_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---646.43070067; eV
thumbnail.jpeg12-Apr-2017BG_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---605.85463979; eV
thumbnail.jpeg12-Apr-2017f-Na2-PW_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexSingle point---640.53413713; eV
thumbnail.jpeg12-Apr-2017Cs-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---630.61311434; eV
thumbnail.jpeg12-Apr-2017Fr-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---625.43201908; eV
thumbnail.jpeg12-Apr-2017Fr-PB_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---625.38560378; eV
thumbnail.jpeg12-Apr-2017lsls-K2-PW_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---642.91644559; eV
thumbnail.jpeg12-Apr-2017lsls-K2-PW_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlySingle point---643.01556880; eV
thumbnail.jpeg12-Apr-2017Li2-PW_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlySingle point---632.01677084; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 72
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