1. Barcelona Supercomputing Center

Browsing by Author Reisner, Erwin

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Showing results 21 to 40 of 125 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/eg bidentate_egCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--678.14184659; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/eh bidentate_ehCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--677.75847682; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/fh bidentate_fhCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--677.86262044; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/a hexdt_aCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--677.46886414; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/b hexdt_bCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--677.44052508; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/c hexdt_cCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--677.35015322; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/d hexdt_dCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--677.31719426; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/e hexdt_eCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--677.28911730; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/f hexdt_fCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--677.19901775; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/g hexdt_gCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--677.35950796; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/two_dithiols/a+eg a+egCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--793.60097293; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/two_dithiols/b+eg b+egCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--793.69652853; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/two_dithiols/c+eg c+egCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--793.51255808; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/two_dithiols/d+eg d+egCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--793.54097505; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse/bidentate octdt_bidentateCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--297.86555052; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse/bidentate/frequency frequencyCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexFrequenciesDFT--297.76642265; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse/monodentate octdt_monodentateCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--297.57255104; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse/monodentate/frequency frequencyCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexFrequenciesDFT--297.54902174; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/ab bidentate_abCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--710.92249861; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/ad bidentate_daCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--710.90951938; eV
Showing results 21 to 40 of 125 < previous   next >