1. Institute of Chemical Research of Catalonia

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Showing results 4844 to 4863 of 63313 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Ag2ks_SH-SH_H_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--491.30778082; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Ag2ks_SR-SH_CO2_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--527.18191324; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Ag2ks_SR-SH_CO_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--520.80365062; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Ag2ks_SR-SH_COOH_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--531.06585111; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Ag2ks_SR-SH_H_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--507.80730898; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-00_CO2_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--504.12779595; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-00_CO_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--497.71052519; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-00_COOH_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--508.91529126; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-00_H_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--486.03618688; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-SH_CO2_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--512.59428318; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-SH_CO_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--505.66024098; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-SH_COOH_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--516.36700976; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SH-SH_H_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--493.55819569; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SR-SH_CO2_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--529.03949132; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SR-SH_CO_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--522.82535877; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SR-SH_COOH_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--532.72968461; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au23Cu2ks_SR-SH_H_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--510.10920214; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au24Agk_SH-00_CO2_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlySingle pointDFT--502.65361151; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au24Agk_SH-00_CO_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--496.17849943; eV
Login required18-Mar-2024/Au25_clusters/Reactivity_Au25-charged Au24Agk_SH-00_COOH_chargedIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--507.49826686; eV
Showing results 4844 to 4863 of 63313 < previous   next >