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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_Ni_site c2h4Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.99276396; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h3+h_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.59999095; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h3+h_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.52164789; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_P_Ni_site ts_3_4Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--875.45749610; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_P_Ni_site ts_4_5_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--883.58037226; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_P_Ni_site ts_2_3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--875.62518728; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h6Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--444.37906110; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h2+2hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--932.81100905; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_P_Ni_site ts_5_6_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--882.10799951; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h5+h_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--883.25187756; eV
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