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Showing results 18600 to 18619 of 62969 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Dec-2016/GdCe GdCeGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-28.01803075; Eh
thumbnail.jpeg21-Oct-2016/Ge2Fe6W18 BS_1Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg21-Oct-2016/Ge2Fe6W18 BS_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg21-Oct-2016/Ge2Fe6W18 HS_S=15Bandeira, NunoADF; 2014Single pointDFTDZP; TZP-
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co bulkNikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--14.07290042; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 cleanNikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--236.43853341; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 CO2Nikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--263.19850954; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 CO_atopNikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--256.79814292; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 CO_bridgeNikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--256.78241294; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 CO_fccNikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--256.82535460; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 CO_hcpNikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--256.81261629; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 H2Nikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--247.12709311; eV
thumbnail.jpeg20-Jan-2023/Geometries_and_energies/Co/0001 H2ONikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--254.85914457; eV
thumbnail.jpeg6-Feb-2023/Geometries_and_energies/CoHAP/0001/0H2O clean_excitedNikačević, Pavlevasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complexSingle pointDFT--659.22906831; eV
thumbnail.jpeg6-Feb-2023/Geometries_and_energies/CoHAP/0001/0H2O clean_groundNikačević, Pavlevasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complexGeometry optimizationDFT--659.84337788; eV
thumbnail.jpeg6-Feb-2023/Geometries_and_energies/CoHAP/0001/0H2O CO2_groundNikačević, Pavlevasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complexGeometry optimizationDFT--682.00291107; eV
thumbnail.jpeg6-Feb-2023/Geometries_and_energies/CoHAP/0001/0H2O CO_excitedNikačević, Pavlevasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complexSingle pointDFT--675.11643769; eV
thumbnail.jpeg6-Feb-2023/Geometries_and_energies/CoHAP/0001/0H2O CO_groundNikačević, Pavlevasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complexGeometry optimizationDFT--675.97062387; eV
thumbnail.jpeg6-Feb-2023/Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_excitedNikačević, Pavlevasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complexSingle pointDFT--664.66441876; eV
thumbnail.jpeg6-Feb-2023/Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_groundNikačević, Pavlevasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complexGeometry optimizationDFT--664.93091296; eV