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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h6Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--940.91059075; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h4+2hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--941.77881935; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h5_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--940.91855700; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h5_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--941.88285766; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h4Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--934.01111120; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_3_4_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--931.94593097; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_5_6_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--940.35330561; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h3+h_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--934.52042921; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_2_3_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--931.87375166; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_5_6_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--939.26956916; eV
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