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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegTrux-FpyOrtuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-31G**; 6-31+G*--2311.9038407; Eh
thumbnail.jpegdefect-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.jpegdefect-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.jpegcluster-M06-L-4Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD; 6-31G**; 6-31+G*--3839.63421084; Eh
thumbnail.jpeg1ru-hydrideOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE---4760.10708060; eV
thumbnail.jpegcluster-M06-L-2Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD; 6-31G**; 6-31+G*--3839.62044252; Eh
thumbnail.jpegdefect-L-CO-1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE---4785.40413722; eV
thumbnail.jpegdefect-L-2H_(L-3)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE---4768.92930850; eV
thumbnail.jpegpristine-HSEOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexSingle pointPBE---5210.28645131; eV
thumbnail.jpegdefect-L-2H-H2_(L-4)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE---4775.89536069; eV
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