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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-34

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 68
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Apr-2017/Ni3P2/freq 7B4Li, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---571.31213901; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq H_hollowLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---529.97894877; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq H2OLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---540.65684553; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq H2Li, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---533.10113906; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq ts_h2o_2Li, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---546.58970530; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq BNH6Li, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---564.15912702; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq ts_h2o_1Li, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---539.58762080; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq ts_4b_hLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---577.83794743; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq ts_3b4bLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---577.10816588; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq OHLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexSingle point---537.23146038; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq 3B4Li, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---578.30288960; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq H_topLi, Qiangvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---529.36694290; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq 6B4Li, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---571.99560796; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq 4B4Li, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---578.30110044; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/freq ts_7b6bLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexFrequencies---571.33331316; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/opt 2x2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---527.05352275; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/opt ts_4b_hLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexSingle point---578.82475185; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/opt 1x1Li, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---131.74111377; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/opt ts_3b4bLi, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexSingle point---578.03189124; eV
thumbnail.jpeg11-Apr-2017/Ni3P2/opt 4B4Li, Qiangvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---579.28605658; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 68
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