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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 c2h2+2hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--933.82955564; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_2_3_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.15636189; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_3_4_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--931.86398507; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_4_5_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--939.56816412; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_4_5_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--939.04255716; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h3+h_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--934.46852969; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h6Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--940.80026742; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h5+h_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--941.47812640; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h5+h_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--940.37278702; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h4+2hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--940.87871253; eV
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