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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Aug-2018/solvation//solvation solv c2h6Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--40.57885096; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv tolueneLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--92.86922584; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv methyl_but_ol+4hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--97.05949283; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv c2h4Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--32.00423703; eV
thumbnail.jpeg23-Aug-2018/bulk_opt ni8p3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--791.29778290; eV
thumbnail.jpeg23-Aug-2018/bulk_opt ni5p4Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--215.27333937; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv c2h2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--22.95720176; eV
thumbnail.jpeg23-Aug-2018/bulk_opt nip2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--69.93012081; eV
thumbnail.jpeg23-Aug-2018/bulk_opt nipLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--236.74163866; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/methyl_but_ol o_h_breaking1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--925.92420291; eV
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