1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
Login required28-Aug-2024FLUOmethyletherhelix00aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRCAM-B3LYP; TD-FC; RB3LYP6-31+G(D,P) 6-311+G(D,P)-1309.4834847; Eh
Login required28-Aug-2024FLUOmethyletherhelix0aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRCAM-B3LYP; TD-FC; RB3LYP6-31+G(D,P) 6-311+G(D,P)-1309.4850079; Eh
Login required28-Aug-2024UVmethyletherhelix0b_camGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRCAM-B3LYP; TD-FC6-311+G(D,P)-1308.7284625; Eh
Login required28-Aug-2024SP_methyletherhelix0aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1309.4951327; Eh
Login required28-Aug-2024UV_bmeGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRCAM-B3LYP; TD-FC6-311+G(D,P)-385.982042; Eh
Login required28-Aug-2024methyletherhelix00cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1309.17705341; Eh
Login required28-Aug-2024methyletherhelix0dGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1309.17798573; Eh
Login required28-Aug-2024tolGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-271.575322419; Eh
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