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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Feb-2019defect-T-2H-ethylene_(T-5)Ortuño, Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 06 2018 10:40:09) gamma-onlyFrequenciesDFT--4803.29053135; eV
thumbnail.jpeg1-Feb-2019defect-T-2H-ethylene-TS_(T-TS5)Ortuño, Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 06 2018 10:40:09) gamma-onlyFrequenciesDFT--4802.99501147; eV
thumbnail.jpeg27-Jun-2018defect-L-ethyl-ethylene_(ls-L-7)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4835.28640654; eV
thumbnail.jpeg27-Jun-2018defect-T-butene_(T-9)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4836.74954966; eV
thumbnail.jpeg27-Jun-2018defect-L-CO-2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4784.63991075; eV
thumbnail.jpeg27-Jun-2018defect-L-ethyl-ethylene-TS_(ls-L-TS7)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4834.33474844; eV
thumbnail.jpeg27-Jun-2018defect-L-butene_(L-9)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyFrequenciesPBE--4835.27747876; eV
thumbnail.jpeg27-Jun-2018defect-T-butyl_(T-8)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4836.51554727; eV
thumbnail.jpeg27-Jun-2018defect-L-ethyl-ethylene-TS_(L-TS7)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4833.82446086; eV
thumbnail.jpeg27-Jun-2018defect-L-butyl-TS_(L-TS8)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4835.01143969; eV
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