1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jul-2023/M_S_SACs/M_tr_C4S0/Pd_tr_C4S0 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--620.39480582; eV
thumbnail.jpeg31-Jul-2023/M_S_SACs/M_tr_C4S0/Pt_tr_C4S0 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--620.13152275; eV
thumbnail.jpeg31-Jul-2023/M_S_SACs/M_tr_C4S0/Ag_tr_C4S0 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--617.84268188; eV
thumbnail.jpeg28-Aug-2024SP_tsc60cnrad_attack2_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg28-Aug-2024SP_tsc60cn_attack3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg28-Aug-2024SP_tsc60cn_attack4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
Login required11-Sep-2024IIIdRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1235.53043742; Eh
Login required11-Sep-2024IVdRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1235.53107451; Eh
Login required11-Sep-2024VIdRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1235.56580017; Eh
Login required11-Sep-2024VdRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1235.56530728; Eh
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