Browsing by Author Rellán, Marcos

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Jun-2018/12Enol_Acetol 12enolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.31401015; eV
thumbnail.jpeg22-Jun-2018/12Enol_Acetol 12enolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.66013231; eV
thumbnail.jpeg22-Jun-2018/12Enol_Acetol AcetolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1140.35658659; eV
thumbnail.jpeg22-Jun-2018/12Enol_Acetol TS_12enol_acetolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.10834150; eV
thumbnail.jpeg22-Jun-2018/12Enol_Acetol TS_12enolH_12enolRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1138.86133041; eV
thumbnail.jpeg22-Jun-2018/13Enol_HP 13enolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.05084893; eV
thumbnail.jpeg22-Jun-2018/13Enol_HP 13enolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.25552562; eV
thumbnail.jpeg22-Jun-2018/13Enol_HP HPRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.93365181; eV
thumbnail.jpeg22-Jun-2018/13Enol_HP TS_13enol_HPRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1138.96901726; eV
thumbnail.jpeg22-Jun-2018/13Enol_HP TS_13enolH_13enolRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1138.73234701; eV
thumbnail.jpeg22-Jun-2018/13Proanediol_2Propenol 13propanediolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1147.45050367; eV
thumbnail.jpeg22-Jun-2018/13Proanediol_2Propenol 13propanediolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1147.78682405; eV
thumbnail.jpeg22-Jun-2018/13Proanediol_2Propenol 2propenol_aRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1147.12812871; eV
thumbnail.jpeg22-Jun-2018/13Proanediol_2Propenol TS_13Propanediol_2PropenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexImproved Dimer MethodPBE+U--1145.86308368; eV
thumbnail.jpeg22-Jun-2018/13Proanediol_2Propenol TS_13propanediolH_13propanediolRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1147.13558883; eV
thumbnail.jpeg22-Jun-2018/1Propanol_Propylene 1propanolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1140.91712331; eV
thumbnail.jpeg22-Jun-2018/1Propanol_Propylene 1propanolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1141.23267328; eV
thumbnail.jpeg22-Jun-2018/1Propanol_Propylene PropyleneRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1140.39913638; eV
thumbnail.jpeg22-Jun-2018/1Propanol_Propylene TS_1Propanol_PropyleneRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.48306679; eV
thumbnail.jpeg22-Jun-2018/1Propanol_Propylene TS_1propanolH_1propanolRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1140.64159071; eV