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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Aug-2018/bulk_opt nip3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--183.92726302; 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 8Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--925.03479573; eV
thumbnail.jpeg23-Aug-2018/ni4p3_ni5p4/methyl_but_ol 9Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--925.98414261; eV
thumbnail.jpeg23-Aug-2018/solvation//solvation solv methyl_but_ol+2hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--88.76474445; eV
thumbnail.jpeg23-Aug-2018/solvation//solvation solv methyl_but_olLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--79.83601664; eV
thumbnail.jpeg23-Aug-2018/solvation//solvation solv 1_hexeneLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--98.60625009; eV
thumbnail.jpeg23-Aug-2018/solvation//solvation solv h2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--6.78387209; eV
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
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