1. Institute of Chemical Research of Catalonia

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Showing results 1 to 20 of 27  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_dense-Kpoint-meshHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_gamma-pointHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017BiVO4_PBEsol_optimisationHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---176.54874374; eV
thumbnail.jpeg12-Apr-2017BiVO4_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---176.51532195; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---566.49771681; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_PBEsol_optimisationHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---486.76517749; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---486.60201398; eV
thumbnail.jpeg12-Apr-2017H2O_non-solvated_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---16.38364048; eV
thumbnail.jpeg12-Apr-2017H2O_non-solvated_PBEsolHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---13.60449144; eV
thumbnail.jpeg12-Apr-2017H2O_solvated_HSE03-13Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---16.68922401; eV
thumbnail.jpeg12-Apr-2017H2O_solvated_PBEsolHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---13.90801607; eV
thumbnail.jpeg12-Apr-2017hsls-KCoFe(CN)6_PBEsolHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---466.07498155; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---615.13679683; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-0Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---477.03014338; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-10Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---530.66659322; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---547.22420032; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-20Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---586.63502137; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_PBEsol+UHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---435.59631316; 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
Showing results 1 to 20 of 27  next >