1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required28-Aug-2024flcnoacGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1131.26389705; Eh
Login required28-Aug-2024ar3no2obn_meoh_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1682.68316183; Eh
Login required28-Aug-2024UVfl_cat_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRCAM-B3LYP; TD-FC6-311+G(D,P)-770.7247533; Eh
Login required28-Aug-2024SP_flobn_meoh_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1272.8063256; Eh
Login required28-Aug-2024SP_ar2dmnomeobnGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1136.3478016; Eh
Login required28-Aug-2024SP_ar3no2_catGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1181.5423022; Eh
Login required28-Aug-2024SP_obn_an_m2_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-617.2788998; Eh
Login required28-Aug-2024cnoac_an_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-360.133081694; Eh
Login required28-Aug-2024obn_an_m1_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-501.309731375; Eh
Login required28-Aug-2024SP_obn_an_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-385.6860308; Eh
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