1. Institute of Chemical Research of Catalonia

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Showing results 4469 to 4488 of 63063 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Mar-2024/Au144_clusters/Ligand_stability_Au144 Au144_00-2Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1875.59729199; eV
Login required18-Mar-2024/Au144_clusters/Ligand_stability_Au144 Au144_SH-1Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1909.58740509; eV
Login required18-Mar-2024/Au144_clusters/Ligand_stability_Au144 Au144_SH-1_00-1Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1884.52074377; eV
Login required18-Mar-2024/Au144_clusters/Ligand_stability_Au144 Au144_SH-2Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1893.21689564; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_00-00_COIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1892.52609749; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_00-00_CO2Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1898.55593082; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_00-00_COOHIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1902.74741784; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_00-00_HIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1879.98964439; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_00-00_HCO2Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1903.56300436; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_00-00_OCOIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--1898.42725821; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SH-SH_COIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1909.08624416; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SH-SH_CO2Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1915.22172746; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SH-SH_COOHIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1919.30285468; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SH-SH_HIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1895.89348610; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_COIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1917.35662701; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_CO2Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1923.27022727; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_COOHIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1927.78682756; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_HIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1905.13591134; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_HCO2Ibáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--1928.28797539; eV
Login required18-Mar-2024/Au144_clusters/Reactivity_Au144 Au143Cus_SR-00_OCOIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--1923.21262139; eV
Showing results 4469 to 4488 of 63063 < previous   next >