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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Aug-2018/solvation/solv tolueneLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--92.95406231; eV
thumbnail.jpeg23-Aug-2018/solvation//solvation solv methyl_but_ol+4hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--97.23595157; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv methyl_but_ol+2hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--88.54902654; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv methyl_but_olLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--79.58646098; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv hexaneLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--106.98877833; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv h2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--6.77537824; eV
thumbnail.jpeg23-Aug-2018/solvation/no_solv c2h6Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--40.56938139; 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/solvation/no_solv c2h2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--22.95720176; eV
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