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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-102

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 127
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Oct-2018a_6_Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.49431067; Eh
thumbnail.jpeg15-Oct-2018a_6_freqFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g(d)-1400.49431067; Eh
thumbnail.jpeg15-Oct-2018a_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.49389568; Eh
thumbnail.jpeg15-Oct-2018a_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.48477762; Eh
thumbnail.jpeg15-Oct-20181_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1211.87018732; Eh
thumbnail.jpeg15-Oct-20182_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.20312677; Eh
thumbnail.jpeg15-Oct-20183_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.26046517; Eh
thumbnail.jpeg15-Oct-20183_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24805681; Eh
thumbnail.jpeg15-Oct-2018TS1_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+g(d)-1362.21326371; Eh
thumbnail.jpeg15-Oct-2018TS1_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g(d)-1362.21949570; Eh
thumbnail.jpeg15-Oct-2018TS1_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+g(d)-1362.23116256; Eh
thumbnail.jpeg15-Oct-2018a_TDFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUCAM-B3LYP; TD-FC6-31+g(d)-1399.62671334; Eh
thumbnail.jpeg15-Oct-20181_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1211.85033831; Eh
thumbnail.jpeg15-Oct-20181_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1211.85108023; Eh
thumbnail.jpeg15-Oct-20182_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24805681; Eh
thumbnail.jpeg15-Oct-20182_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.26046517; Eh
thumbnail.jpeg15-Oct-20183_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.25083205; Eh
thumbnail.jpeg15-Oct-20184_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24239083; Eh
thumbnail.jpeg15-Oct-20184_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24414934; Eh
thumbnail.jpeg15-Oct-20184_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24311850; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 127
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