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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/f octdt_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--710.68485824; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/g octdt_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--710.78819243; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/e octdt_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--710.87780605; 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/isolated_species/nicycp NiCycP_cocatalystCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:32:10) gamma-onlyGeometry optimizationDFT--258.48088515; eV
thumbnail.jpeg13-Apr-2022/isolated_species/nicycp/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 10:41:34) gamma-onlyFrequenciesDFT--258.48309616; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/edt/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 10:41:34) gamma-onlyFrequenciesDFT--48.03715533; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/edt edtCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyGeometry optimizationDFT--48.03761257; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/octdt octdtCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyGeometry optimizationDFT--147.39769031; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/hexdt/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 10:41:34) gamma-onlyFrequenciesDFT--114.22840905; eV
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