1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required28-Aug-2024mln_an_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-263.803164863; Eh
Login required28-Aug-2024SP_mln_anGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-263.9143511; Eh
Login required28-Aug-2024FLUOmethyletherhelix1_13_camGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRCAM-B3LYP; TD-FC; RB3LYP6-31+G(D,P) 6-311+G(D,P)-1348.7929936; Eh
Login required28-Aug-2024FLUOmethyletherhelix00cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRCAM-B3LYP; TD-FC; RB3LYP6-31+G(D,P) 6-311+G(D,P)-1309.4841608; Eh
Login required28-Aug-2024FLUOmethyletherhelix0bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRCAM-B3LYP; TD-FC; RB3LYP6-31+G(D,P) 6-311+G(D,P)-1309.4647907; Eh
Login required28-Aug-2024UVmethyletherhelix1_13_camGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRCAM-B3LYP; TD-FC6-311+G(D,P)-1348.012359; Eh
Login required28-Aug-2024UVmethyletherhelix00b_camGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRCAM-B3LYP; TD-FC6-311+G(D,P)-1308.7281066; Eh
Login required28-Aug-2024SP_methyletherhelix00dGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1309.4960158; Eh
Login required28-Aug-2024SP_methyletherhelix0dGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1309.4955491; Eh
Login required28-Aug-2024methyletherhelix00aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1309.17724959; Eh
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