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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Aug-2018/ni3p2_ni2p/methyl_but_ol o_h_breakingLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--715.49838020; eV
thumbnail.jpeg23-Aug-2018/ni3p2_ni2p/methyl_but_ol 9Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--715.15932934; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/c2h2 7Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--866.10266305; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/c2h2 9Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--868.88020738; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/c2h4 18Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--875.52172378; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/c2h2 5Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--868.18635124; eV
thumbnail.jpeg23-Aug-2018/ni3p2_ni2p/ts_methyl_but_ol ts_2_3_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--721.76095852; eV
thumbnail.jpeg23-Aug-2018/ni3p2_ni2p/ts_methyl_but_ol ts_3_4_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--721.68381914; eV
thumbnail.jpeg23-Aug-2018/ni3p2_ni2p/ts_methyl_but_ol ts_3_4_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--721.84371309; eV
thumbnail.jpeg23-Aug-2018/ni3p2_ni2p/ts_methyl_but_ol c2h3+h_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--722.74108440; eV
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