1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required28-Aug-2024FLUOrefdiarcn_rad_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUCAM-B3LYP; TD-FC; UB3LYP6-31+G(D,P) 6-311+G(D,P)-823.5281981; Eh
Login required28-Aug-2024UVar2dmn2_rad_MeButa_camGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUCAM-B3LYP; TD-FC6-311+G(D,P)-769.6944631; Eh
Login required28-Aug-2024UVar3m2_rad_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUCAM-B3LYP; TD-FC6-311+G(D,P)-1345.219461; Eh
Login required28-Aug-2024SP_ar2dmn2_cat_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-770.0141906; Eh
Login required28-Aug-2024SP_ar2dmnome_rad_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-750.7019955; Eh
Login required28-Aug-2024SP_ar2dmn2mln_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1033.9699572; Eh
Login required28-Aug-2024ar2dmnomeobn_meoh_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1251.78617454; Eh
Login required28-Aug-2024SP_ar2dmn2obn_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1155.7944329; Eh
Login required28-Aug-2024ar2dmnome_catGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-750.374299227; Eh
Login required28-Aug-2024FLUOar2dmnome_rad_MeButaGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUCAM-B3LYP; TD-FC; UB3LYP6-31+G(D,P) 6-311+G(D,P)-750.7007277; Eh
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