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Showing results 11020 to 11039 of 44390 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-May-2018EOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1087.10750893; eV
thumbnail.jpeg20-Feb-2018EOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequencies---457.08447820; eV
thumbnail.jpeg11-May-2021EFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(D) GENECP-1275.65490008; Eh
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.jpeg11-May-2021E_Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(D) GENECP-1283.24606199; Eh
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.jpeg28-May-2022/Ea-CO-CO-coupling-K+-cation Cu(100)-3x3-CO-CO-K+Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--238.81249522; eV
thumbnail.jpeg28-May-2022/Ea-CO-CO-coupling-K+-cation Cu(100)-4x4-CO-CO-K+Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--363.26740292; eV
thumbnail.jpeg28-May-2022/Ea-CO-CO-coupling-K+-cation Cu(100)-5x5-CO-CO-K+Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--524.19583908; eV
thumbnail.jpeg28-May-2022/Ea-CO-CO-coupling-K+-cation Cu(100)-6x6-CO-CO-K+Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--720.12018145; eV
thumbnail.jpeg28-May-2022/Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--352.01555108; eV
thumbnail.jpeg28-May-2022/Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Ba2+Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--396.11471648; eV
thumbnail.jpeg28-May-2022/Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Cs+Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--398.22257478; eV
thumbnail.jpeg28-May-2022/Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Nd3+Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--395.94792377; eV
thumbnail.jpeg29-Sep-2021EA_RVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRPBE1PBESDD SDD/DEF2TZV-2507.49696001; Eh
thumbnail.jpeg29-Sep-2021EA_SVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRPBE1PBESDD SDD/DEF2TZV-2507.49585997; Eh
thumbnail.jpeg29-Sep-2021EB_RVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRPBE1PBESDD SDD/DEF2TZV-2507.50826716; Eh