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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Apr-2018/ADF17_calculations/electrochemistry Siii_red1Roser, MoralesADF; 2017Geometry optimizationDFTTZP-26.56469589; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/electrochemistry Siii_ox2Roser, MoralesADF; 2017Geometry optimizationDFTTZP-26.02486217; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_LS_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationDFTdef2-TZVP-2976.643415998; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113270489; 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
thumbnail.jpeg23-Apr-2018/ADF17_calculations/electrochemistry Siii_ox1Roser, MoralesADF; 2017Geometry optimizationDFTTZP-26.23374829; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Siii_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.40932045; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Sii_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.40690239; Eh
Login required25-Sep-2018/U@(17418)C76 U@C76_triplet_optRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-25.08741306; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_IS_COSMO_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.817071189; Eh
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