Browsing by Subject gamma-valerolactone

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2016/gas 14pentanediolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---103.40797518; eV
thumbnail.jpeg1-Dec-2016/gas chloroaceticLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---44.85304930; eV
thumbnail.jpeg1-Dec-2016/gas formicLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---29.73803496; eV
thumbnail.jpeg1-Dec-2016/gas gama_valerolatoneLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---88.70360188; eV
thumbnail.jpeg1-Dec-2016/gas h2Li, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---6.76647285; eV
thumbnail.jpeg1-Dec-2016/gas h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---14.21811041; eV
thumbnail.jpeg1-Dec-2016/gas laLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---95.54118955; eV
thumbnail.jpeg1-Dec-2016/gas oxalicLi, Qiangvasp; 5.3.2; 13Sep12 (build Oct 26 2012 12:42:58) complexGeometry optimization---52.64325581; eV
thumbnail.jpeg1-Dec-2016/intermediateds 01_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---660.49622427; eV
thumbnail.jpeg1-Dec-2016/intermediateds 01_rLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---660.39919189; eV
thumbnail.jpeg1-Dec-2016/intermediateds 02_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---657.11876415; eV
thumbnail.jpeg1-Dec-2016/intermediateds 11_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---664.10694727; eV
thumbnail.jpeg1-Dec-2016/intermediateds 11_rLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---663.56288627; eV
thumbnail.jpeg1-Dec-2016/intermediateds 12_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---664.07555789; eV
thumbnail.jpeg1-Dec-2016/intermediateds 13_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---664.37220486; eV
thumbnail.jpeg1-Dec-2016/intermediateds 13_rLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---664.55623797; eV
thumbnail.jpeg1-Dec-2016/intermediateds 14_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---652.97214210; eV
thumbnail.jpeg1-Dec-2016/intermediateds 14_rLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---652.87151840; eV
thumbnail.jpeg1-Dec-2016/intermediateds 15_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---653.32634238; eV
thumbnail.jpeg1-Dec-2016/intermediateds 16_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---660.05516879; eV