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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Mar-2016Sc2O@Td(2)-C76_optimizationAbella, LauraADF; 2012; 01Geometry optimizationDFTTZP; TZ2P-25.00749065; Eh
thumbnail.jpeg1-Mar-2016Frequencies_of_Sc2O@Td(2)-C76Abella, LauraADF; 2012; 01Single point MinimumDFTTZP; TZ2P-
thumbnail.jpeg1-Mar-2016UV-vis-NIR_of_Sc2O@Td(2)-C76Abella, LauraADF; 2012; 01Single pointDFTTZP; TZ2P-
thumbnail.jpeg18-Mar-2016APP1_iso103625Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.78559129; Eh
thumbnail.jpeg18-Mar-2016APP1_iso116584Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.77861309; Eh
thumbnail.jpeg18-Mar-2016APP1_iso124451Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.77686954; Eh
thumbnail.jpeg18-Mar-2016APP2_iso103054Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.74072567; Eh
thumbnail.jpeg18-Mar-2016APP2_124337Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.77043136; Eh
thumbnail.jpeg18-Mar-2016APP3_103648Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.73850182; Eh
thumbnail.jpeg18-Mar-2016IPR_36Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.80487066; Eh
thumbnail.jpeg18-Mar-2016IPR_44Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.79038824; Eh
thumbnail.jpeg18-Mar-2016IPR_86Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.76455501; Eh
1-Apr-2016Chapter 5 Supporting InformationSaureu, Sergi--------
1-Apr-2016Chapter 3 Supporting InformationSaureu, Sergi--------
1-Apr-2016Chapter 4 Supporting InformationSaureu, Sergi--------
thumbnail.jpeg5-Apr-2016/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_HS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP-2764.175064147; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_LS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113887687; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_IS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113270866; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_LS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113888149; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_LS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2724.844106435; Eh