Browsing by Subject Polyoxometalates

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Showing results 1 to 20 of 698  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required8-Apr-20200e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required8-Apr-202012e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required8-Apr-202018e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required8-Apr-20201e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required8-Apr-202024e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required8-Apr-20206e_reducedPetrus, EnricADF; 2019Single pointOPBETZP-
Login required20-Sep-2019andersontype1Mateo, AnaADF; 2016Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype1_ProdMateo, AnaADF; 2016Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype2Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype2_Prod1Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype2_Prod2Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
Login required20-Sep-2019boronclusterMateo, AnaADF; 2017Geometry optimizationBP86TZP-
Login required8-Apr-2020Capsule_M1Petrus, EnricADF; 2019Geometry optimizationOPBETZP-
Login required8-Apr-2020Capsule_M2Petrus, EnricADF; 2019Geometry optimizationOPBETZP-
thumbnail.jpeg27-Mar-2017carbonate_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg10-Jul-2017Dawson-G_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---773.52467024; eV
thumbnail.jpeg10-Jul-2017Dawson-M_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---773.56549338; eV
thumbnail.jpeg10-Jul-2017Dawson-TS_assoRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyImproved Dimer Method---773.15241280; eV
thumbnail.jpeg10-Jul-2017Dawson-TS_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyImproved Dimer Method---773.12346280; eV
thumbnail.jpeg10-Jul-2017Dawsson-TS_epimRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---772.41761892; eV