1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required28-Aug-2024uvvisfrag1_radGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUM062X; TD-FC6-311+G(D,P)-1345.344542; Eh
Login required28-Aug-2024SP_ar3no2cnoacGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1541.885216; Eh
Login required28-Aug-2024flobn_meoh_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1272.47544169; Eh
Login required28-Aug-2024SP_obn_radGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-385.5481546; Eh
Login required28-Aug-2024SP_ar3no2obn_meoh_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1683.1411791; Eh
Login required28-Aug-2024SP_ar3m2obn_meoh_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1847.3881199; Eh
Login required28-Aug-2024SP_ar3no2_rad_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-1181.7251756; Eh
Login required28-Aug-2024ar3m2cnoac_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1705.67637101; Eh
Login required28-Aug-2024SP_flno2_rad_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-1180.5291414; Eh
Login required28-Aug-2024SP_ar3m2_catGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1345.8329385; Eh
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