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Showing results 3934 to 3953 of 19349 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Feb-2018EOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequencies---457.08447820; eV
thumbnail.jpeg17-May-2018EOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1087.10750893; eV
thumbnail.jpeg21-Oct-2016e1García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg17-May-2018E1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1086.25457171; eV
thumbnail.jpeg21-Oct-2016e3García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg3-Feb-2017E_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.345688212; Eh
thumbnail.jpeg3-Feb-2017E_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2045.30787183; Eh
thumbnail.jpeg16-Jul-2018Edge_COFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2351.78370886; eV
thumbnail.jpeg16-Jul-2018Edge_CO@C_AuFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2352.90886761; eV
thumbnail.jpeg16-Jul-2018Edge_CO@C_AuClFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2356.71433444; eV
thumbnail.jpeg16-Jul-2018Edge_CO@O_AuFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2353.02582820; eV
thumbnail.jpeg16-Jul-2018Edge_CO@O_AuClFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2357.09077621; eV
thumbnail.jpeg16-Jul-2018Edge_N5Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2820.88062561; eV
thumbnail.jpeg16-Jul-2018Edge_N5@N_AuFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2821.44062331; eV
thumbnail.jpeg16-Jul-2018Edge_N5@N_AuClFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2826.22055771; eV
thumbnail.jpeg16-Jul-2018Edge_N6Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2911.13458741; eV
thumbnail.jpeg16-Jul-2018Edge_N6@2N_AuFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2912.67015651; eV
thumbnail.jpeg16-Jul-2018Edge_N6@2N_AuClFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2917.25491688; eV
thumbnail.jpeg16-Jul-2018Edge_N6@CN_AuFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2911.63999654; eV
thumbnail.jpeg16-Jul-2018Edge_N6@CN_AuClFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2915.87423880; eV