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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/octdt/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--147.39526662; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/hexdt hexdtCiotti, 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--114.22950021; eV
thumbnail.jpeg13-Apr-2022/isolated_species/co2/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--22.96478137; eV
thumbnail.jpeg13-Apr-2022/isolated_species/co2 co2Ciotti, 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--22.96370963; eV
thumbnail.jpeg13-Apr-2022/isolated_species/co/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--14.78891761; eV
thumbnail.jpeg13-Apr-2022/isolated_species/co coCiotti, 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--14.78740934; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/octdt/f/co2 co2Ciotti, 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--734.17539892; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/octdt/e/cooh coohCiotti, 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--737.20625411; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/octdt/e/co2 co2Ciotti, 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--734.11435049; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/octdt/e/co coCiotti, 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--726.06656741; eV
Results 101-110 of 125 (Search time: 0.0 seconds).