1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024SP_nadmf5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-1404.666224; Eh
thumbnail.jpeg28-Aug-2024SP_nadmf4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-1156.1732741; Eh
thumbnail.jpeg28-Aug-2024SP_nadmf3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-907.6799052; Eh
thumbnail.jpeg28-Aug-2024SP_nadmf2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-659.1866369; Eh
thumbnail.jpeg1-Jun-2024/Interfaces/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-18vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg1-Jun-2024/Interfaces/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-17vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg1-Jun-2024/Interfaces/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-16vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg1-Jun-2024/Interfaces/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-15vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg28-Aug-2024SP_kcn_9an_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-6328.5850347; Eh
thumbnail.jpeg28-Aug-2024SP_kcn_9cat_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-6142.6319545; Eh
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