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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/be bidentate_beCiotti, 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--677.85132451; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/cg bidentate_cgCiotti, 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--677.71790284; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_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--677.82373167; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/ah bidentate_ahCiotti, 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--677.62770936; 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/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/bidentates/df bidentate_dfCiotti, 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--678.10185387; eV
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
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