Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(711)-1x6-CuH-E-p01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--382.75358340; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(711)-1x6-CO3-E-p02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--368.57207335; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(711)-1x6-CO3-E-p01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--368.37767016; eV
thumbnail.jpeg15-Feb-2022/intermediates Cu(111)-6x6-2CuC2O4-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--613.28284556; eV
thumbnail.jpeg15-Feb-2022/intermediates Cu(711)-1x6-C2O4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--383.68420337; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-2CuCO3-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--296.01277434; eV
thumbnail.jpeg15-Feb-2022/intermediates-electric-field Cu(100)-6x6-2H-E-n01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--510.94516609; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-CuOH-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--262.91114502; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-CuOH-1-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--151.84291540; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-2CuCO3-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--198.75688115; eV
Results 3351-3360 of 3470 (Search time: 0.005 seconds).