1. Institute of Chemical Research of Catalonia

Browsing by Author Echeverria, Carlos

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Showing results 1 to 20 of 316  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
6-Feb-2025Additional_FilesEcheverria, Carlos--------
thumbnail.jpeg22-Apr-2024/CsSnBr3/cubic/PBE HSE06-SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--20.25680194; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/cubic/PBE OptimizationEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexGeometry optimizationDFT--17.00398858; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/cubic/PBE SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--17.26785425; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/cubic/PBEsol HSE06-SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--20.78244782; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/cubic/PBEsol OptimizationEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexGeometry optimizationDFT--17.82620655; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/cubic/PBEsol SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--18.09528695; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/orthorhombic/PBE HSE06-SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--81.01138055; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/orthorhombic/PBE OptimizationEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexGeometry optimizationDFT--68.05506098; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/orthorhombic/PBE SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--69.11065422; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/orthorhombic/PBEsol HSE06-SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--83.09369467; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/orthorhombic/PBEsol OptimizationEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexGeometry optimizationDFT--71.34933296; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/orthorhombic/PBEsol SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--72.42538047; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/tetragonal/PBE HSE06-SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--40.50578137; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/tetragonal/PBE OptimizationEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexGeometry optimizationDFT--34.02482856; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/tetragonal/PBE SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--34.55248523; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/tetragonal/PBEsol HSE06-SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--41.54580094; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/tetragonal/PBEsol OptimizationEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexGeometry optimizationDFT--35.66711839; eV
thumbnail.jpeg22-Apr-2024/CsSnBr3/tetragonal/PBEsol SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--36.20413030; eV
Login required6-Feb-2025/CsSnBr3_P4_mbm HSE06Echeverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--40.50578137; eV
Showing results 1 to 20 of 316  next >