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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Mar-2019/Low_coverage (110)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--338.04804260; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (111)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--307.06474928; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (32-1)Morales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--303.24844156; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (321)Morales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--303.35159126; eV
thumbnail.jpeg28-Mar-2019/Low_coverage/Configurational_space (111)_configuration_BMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--306.99592534; eV
thumbnail.jpeg28-Mar-2019/Low_coverage/Configurational_space (111)_configuration_C2Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--303.43540247; eV
thumbnail.jpeg28-Mar-2019/Low_coverage/Configurational_space (111)_configuration_DMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--306.64795949; eV
thumbnail.jpeg28-Mar-2019/Low_coverage/Configurational_space (321)_configuration_BMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--302.57316608; eV
thumbnail.jpeg28-Mar-2019/Low_coverage/Configurational_space (321)_configuration_C2Morales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--299.30285217; eV
thumbnail.jpeg28-Mar-2019/Low_coverage/Configurational_space (321)_configuration_DMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--302.54252993; 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-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_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---452.84326194; eV
thumbnail.jpeg12-Apr-2017lsls-K2-PW_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---453.01012636; 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-2017lsls-KCoFe(CN)6_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---551.38768993; eV
thumbnail.jpeg12-Apr-2017lsls-KCoFe(CN)6_PBEsolHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---473.71477163; eV
thumbnail.jpeg12-Apr-2017lsls_KCoFe(CN)6_HSE03-0Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---480.55410607; eV
thumbnail.jpeg12-Apr-2017lsls_KCoFe(CN)6_HSE03-10Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---534.04222702; eV
thumbnail.jpeg12-Apr-2017lsls_KCoFe(CN)6_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---550.29488143; eV