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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_hb edt_hbCiotti, 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--611.18453556; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_h/monodentate 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--610.82396432; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_h/bidentate 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--611.18453556; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_h/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--610.81813144; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_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--264.40348850; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse/bidentate edt_bidentateCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--98.86939251; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_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--98.86678613; 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/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/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
Results 51-60 of 125 (Search time: 0.001 seconds).