1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Nov-2023/interface/NEB CH2CH2_CHCH2+HSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--792.17723559; eV
thumbnail.jpeg6-Nov-2023/interface/adsorption/O_vac 0Seemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--751.57846787; eV
thumbnail.jpeg6-Nov-2023/interface/adsorption/O_vac 1Seemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--751.61250550; eV
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.jpeg29-Jul-2024SP_SM14García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-231.5508695; Eh
thumbnail.jpeg29-Jul-2024SP_SM14bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-115.7709527; Eh
thumbnail.jpeg28-Aug-2024SP_nacn_13anGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-3410.4780926; Eh
thumbnail.jpeg28-Aug-2024SP_nacn_13García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-3317.5006718; Eh
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