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_kc60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2885.7485029; Eh
thumbnail.jpeg28-Aug-2024SP_c60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2285.9087858; Eh
thumbnail.jpeg28-Aug-2024SP_c60García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2285.9099886; Eh
Login required26-Aug-2024geom3_w8_nodisp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-611.7528286; Eh
thumbnail.jpeg28-Aug-2024nacnform4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-934.895545800; Eh
thumbnail.jpeg28-Aug-2024nadmf2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-659.324860747; Eh
thumbnail.jpeg28-Aug-2024SP_c120_aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-4571.7704766; Eh
thumbnail.jpeg28-Aug-2024SP_c120_bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-4571.8068994; Eh
thumbnail.jpeg28-Aug-2024nacnGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-255.206639846; Eh
thumbnail.jpeg2-Oct-2024/Adsorptions CO₂-Sm(surf)Ce₂₆O₅₄Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--
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