Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes Collection home page

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-83

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 43
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required27-Jun-2018cluster-M06-L-4Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD; 6-31G**; 6-31+G*-3839.63421084; Eh
Login required27-Jun-20181ru-hydrideOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4760.10708060; eV
Login required27-Jun-2018cluster-M06-L-2Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD; 6-31G**; 6-31+G*-3839.62044252; Eh
Login required27-Jun-2018defect-L-CO-1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4785.40413722; eV
Login required27-Jun-2018defect-L-2H_(L-3)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4768.92930850; eV
Login required27-Jun-2018pristine-HSEOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexSingle pointPBE--5210.28645131; eV
Login required27-Jun-2018defect-L-2H-H2_(L-4)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4775.89536069; eV
Login required27-Jun-2018cluster-PBE-2Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBEPBESDD; 6-31G**; 6-31+G*-3836.28872365; Eh
Login required27-Jun-2018cluster-PBE-4Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBEPBESDD; 6-31G**; 6-31+G*-3836.29998559; Eh
Login required27-Jun-2018defect-T-butene_(T-9)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4836.74954966; eV
Login required27-Jun-2018defect-L-CO-2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4784.63991075; eV
Login required27-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
Login required27-Jun-2018defect-L-butene_(L-9)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyFrequenciesPBE--4835.27747876; eV
Login required27-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
Login required27-Jun-2018defect-T-butyl_(T-8)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4836.51554727; eV
Login required27-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
Login required27-Jun-2018defect-L-formyl-2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4785.22654678; eV
Login required27-Jun-2018cluster-M06-L-6Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06LSDD; 6-31G**; 6-31+G*-3839.58221330; Eh
Login required27-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
Login required27-Jun-2018cluster-B3LYP-4Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD; 6-31G**; 6-31+G*-3839.93524076; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 43
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