1. Institute of Chemical Research of Catalonia

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Showing results 19966 to 19985 of 32044 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Jul-2015P0Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-40.4888420984; Eh
thumbnail.jpeg29-Jan-2016P0-7+_in_P-6_(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpeg29-Jan-2016P0-7+_in_P-6_(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpeg21-Oct-2016p1García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg18-Jul-2018P1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*; lanl2dz-4608.22917600; Eh
thumbnail.jpeg14-Jul-2015P1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-79.7699232147; Eh
thumbnail.jpeg7-Jul-2020P1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* GENECP-1222.03856755; Eh
thumbnail.jpeg21-Oct-2016p2García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg18-Jul-2018P2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4647.51422901; Eh
thumbnail.jpeg14-Jul-2015P2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-119.054144216; Eh
thumbnail.jpeg7-Jul-2020P2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* GENECP-1222.03394520; Eh
thumbnail.jpeg21-Oct-2021P2W17Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
thumbnail.jpeg21-Oct-2021P2W17-di-OpenMateo, AnaADF; 2017Geometry optimizationBP86TZP-
thumbnail.jpeg21-Oct-2021P2W17-mono-OpenMateo, AnaADF; 2017Geometry optimizationBP86TZP-
thumbnail.jpeg21-Oct-2021P2W7-di-Prod1Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
thumbnail.jpeg21-Oct-2021P2W7-mono-FoldedMateo, AnaADF; 2017Geometry optimizationBP86TZP-
thumbnail.jpeg21-Oct-2016p3García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-Jul-2015P3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-158.338597487; Eh
thumbnail.jpeg7-Jul-2020P3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* GENECP-1222.04855705; Eh
thumbnail.jpeg21-Oct-2016p4García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
Showing results 19966 to 19985 of 32044 < previous   next >