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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 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_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/ni3p2_ni2p/ts_c2h2 ts_5_6_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--672.72057180; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_PP_site ts_4_5_1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--881.74779907; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/ts_c2h2_PP_site ts_2_3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--876.01773415; eV
thumbnail.jpeg23-Aug-2018/ni3p1_ni2p/ts_calculation ts_4_5_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--675.21331732; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexImproved Dimer MethodDFT--1656.22837727; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1292.75954584; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1208.16560977; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC1 TSmethox_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1331.74583992; eV
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