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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023Rad_DPuiggalĂ­ I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1891.83168926; Eh
thumbnail.jpeg18-May-2023Rad_GPuiggalĂ­ I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3709.15941900; Eh
thumbnail.jpeg18-May-2023Radical_Zr-OxylPuiggalĂ­ I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1816.63387858; Eh
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 C-hollowStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--179.07849616; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 C-hollow-1Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--178.94815167; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 C-hollow-2Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--178.59463387; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 C-hollow-3Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--177.99435422; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 C-hollow-4Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--177.21650071; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 C-hollow-5Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--176.28702540; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 C-O-hollowStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--186.69221188; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-H-hollowStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--190.24583268; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-hollowStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--186.26156173; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-hollow-1Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--186.09024079; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-hollow-2Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--185.70472330; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-hollow-3Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--185.20751101; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-hollow-4Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--184.74203299; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-hollow-5Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--184.39303627; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-O-hollowStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--193.81965775; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO-OH-hollowStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--197.55705520; eV
thumbnail.jpeg1-Mar-2024/RWGS_on_Ni/Adsorption_energies/Ni100 CO2-hollowStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--192.90802179; eV