Browsing by Subject Ab initio calculations

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018AFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1126.70258992; Eh
Login required16-Feb-2021/AIMD AIMD-au-H2O-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1400.62315152; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-CO2-0-1000fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.25364991; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Cs-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1402.49819078; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Cs-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.52071052; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Cs-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1423.96745556; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-K-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1402.88006001; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-K-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.00998342; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-K-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.96670862; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Li-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.93763811; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Li-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.83459595; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Li-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1425.38168874; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Na-0-1710-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.61651308; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Na-1711-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.81106613; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Na-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1423.50164743; eV
Login required16-Feb-2021/AIMD AIMD-au-H2O-Na-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1422.46455052; eV
thumbnail.jpeg9-Feb-2018BFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--897.593624927; Eh
thumbnail.jpeg9-Feb-2018BTM-AcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1318.11952520; Eh
thumbnail.jpeg9-Feb-2018BTM-Ac-OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1546.74561623; Eh
thumbnail.jpeg9-Feb-2018CFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1126.68760449; Eh