O2activationFe2017

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-102
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpega_6_Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1400.49431067; Eh
thumbnail.jpega_6_freqFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g(d)--1400.49431067; Eh
thumbnail.jpega_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1400.49389568; Eh
thumbnail.jpega_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1400.48477762; Eh
thumbnail.jpeg1_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1211.87018732; Eh
thumbnail.jpeg2_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.20312677; Eh
thumbnail.jpeg3_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.26046517; Eh
thumbnail.jpeg3_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.24805681; Eh
thumbnail.jpegTS1_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+g(d)--1362.21326371; Eh
thumbnail.jpegTS1_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g(d)--1362.21949570; Eh
thumbnail.jpegTS1_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+g(d)--1362.23116256; Eh
thumbnail.jpega_TDFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUCAM-B3LYP; TD-FC6-31+g(d)--1399.62671334; Eh
thumbnail.jpeg1_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1211.85033831; Eh
thumbnail.jpeg1_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1211.85108023; Eh
thumbnail.jpeg2_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.24805681; Eh
thumbnail.jpeg2_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.26046517; Eh
thumbnail.jpeg3_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.25083205; Eh
thumbnail.jpeg4_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.24239083; Eh
thumbnail.jpeg4_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.24414934; Eh
thumbnail.jpeg4_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)--1362.24311850; Eh
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