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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/methyl_but_ol o_h_breaking3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--924.48010660; eV
thumbnail.jpeg23-Aug-2018/bulk_opt ni12p5Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--204.38399120; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv 1_hexyneLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--89.65291543; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/methyl_but_ol 1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--926.06548762; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_5_6_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--938.53062872; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_4_5_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--939.15615798; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.27895306; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--932.53001863; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_2_3_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.69836528; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_2_3_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.68975671; eV
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