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_tsc60cn_kcn2_attack2_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg6-Nov-2023/interface/adsorption/CH hollow_1Seemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--771.35661307; eV
thumbnail.jpeg6-Nov-2023/interface/adsorption/CHO bridgeSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--778.97988658; eV
thumbnail.jpeg28-Aug-2024SP_naGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-162.2073357; Eh
thumbnail.jpeg29-Jul-2024SP_SM3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-347.8223465; Eh
thumbnail.jpeg28-Aug-2024SP_tsc120cn_2c_dissoc_anGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg28-Aug-2024SP_tsc120cn_2c_dissocGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg29-Jul-2024SP_SM11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-339.8856759; Eh
thumbnail.jpeg29-Jul-2024SP_SM12García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-552.5128881; Eh
thumbnail.jpeg29-Jul-2024SP_SM10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-287.7005917; Eh
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