1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required28-Aug-2024FLUOar2dmn2_rad_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUCAM-B3LYP; TD-FC; UB3LYP6-31+G(D,P) 6-311+G(D,P)-770.1524352; Eh
Login required28-Aug-2024SP_ar2dmnome_rad_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-750.7030453; Eh
Login required28-Aug-2024SP_ar2dmnomemln_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1014.5187587; Eh
Login required28-Aug-2024SP_ar2dmnome_cat_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-750.548357; Eh
Login required28-Aug-2024SP_mln_rad_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-263.7415101; Eh
Login required28-Aug-2024ar2dmn2obnGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1155.49837868; Eh
Login required28-Aug-2024SP_mln_radGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-263.7445364; Eh
Login required28-Aug-2024ar2dmnomemlnGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1014.25465508; Eh
Login required28-Aug-2024ar2dmn2mlnGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1033.70366104; Eh
Login required28-Aug-2024FLUOmethyletherhelix1_1_camGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRCAM-B3LYP; TD-FC; RB3LYP6-31+G(D,P) 6-311+G(D,P)-1348.8157702; Eh
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