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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-93

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 89
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Aug-2018/bulk_opt/magnetic_determination antiLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--110.61798702; eV
Login required22-Aug-2018/bulk_opt/magnetic_determination ferroLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--110.58245675; eV
Login required22-Aug-2018/bulk_opt bulk_CuLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationDFT--14.91368354; eV
Login required22-Aug-2018/bulk_opt co_oh_2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--106.68554452; eV
Login required22-Aug-2018/gas_opt bh3nh3_gasLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--36.91970268; eV
Login required22-Aug-2018/gas_opt ch3oh_gasLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--30.20805107; eV
Login required22-Aug-2018/gas_opt h2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--6.76650618; eV
Login required22-Aug-2018/gas_opt h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--14.22269730; eV
Login required22-Aug-2018/gas_opt nh3Li, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--19.53534429; eV
Login required22-Aug-2018/gas_opt ohLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--7.08120005; eV
Login required22-Aug-2018/solvation/no_solvent bh3nh3Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--36.92071223; eV
Login required22-Aug-2018/solvation/no_solvent ch3ohLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--30.20853760; eV
Login required22-Aug-2018/solvation/no_solvent nh3Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--19.53746114; eV
Login required22-Aug-2018/solvation/solvent bh3nh3Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--36.92071223; eV
Login required22-Aug-2018/solvation/solvent ch3ohLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--30.20853760; eV
Login required22-Aug-2018/solvation/solvent nh3Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimizationDFT--19.53746114; eV
Login required22-Aug-2018/slabs_opt slab_Co2_Cu2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--438.10302722; eV
Login required22-Aug-2018/slabs_opt slab_Co_Cu1Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--433.98136627; eV
Login required22-Aug-2018/slabs_opt slab_Co_Cu2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--531.05509024; eV
Login required22-Aug-2018/slabs_opt slab_Co_Cu3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--623.08327378; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 89
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