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Showing results 195112 to 195131 of 318057 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Aug-2023aDoublet_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGEN-2406.81766554; Eh
thumbnail.jpeg17-Aug-2023aDoubletOther_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPGEN-2406.82123865; Eh
Login required14-Feb-2024adsorbed CO2 on CuZhang, Zhimingvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 01 2020 22:07:39) complexFrequenciesDFT--1227.68670587; eV
Login required13-Feb-2024adsorbed_(13)CO2_on_CuZhang, Zhimingvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 01 2020 22:07:39) complexFrequenciesDFT--1227.68669176; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C bridgeBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.80587257; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C fccBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.80577100; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C hcpBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.78231002; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C topBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.31275116; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C/CN- bridgeBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--70.09127048; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C/CN- fccBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--70.09021784; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C/CN- hcpBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--70.07654638; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C/CN- topBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--69.84512759; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/N bridgeBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.11747478; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/N fccBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.11787322; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/N hcpBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.05082518; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/N topBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--67.69339238; eV
Login required6-Sep-2023/adsorption/Co/C fccLian, Zanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--445.06356612; eV
Login required6-Sep-2023/adsorption/Co/C hcpLian, Zanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--445.37767616; eV
Login required6-Sep-2023/adsorption/Co/C topLian, Zanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--443.22529210; eV
Login required6-Sep-2023/adsorption/Co/C2H4 brgLian, Zanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--469.63212074; eV
Showing results 195112 to 195131 of 318057 < previous   next >