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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jan-2019/OPBE tz2p_Fe_IInc2co_5Swart, MarcelADF; 2009; 01Single pointDFTTZ2P-55.02013031; eV
thumbnail.jpeg31-Jan-2019/OPBE tz2p_Fe_IInc2co_1Swart, MarcelADF; 2009; 01Single pointDFTTZ2P-53.47644936; eV
thumbnail.jpeg31-Jan-2019/OPBE tz2p_Fe_IInc2co_3Swart, MarcelADF; 2009; 01Single pointDFTTZ2P-54.97480634; eV
Login required31-Jan-2019Water01Swart, MarcelADF; 2018Geometry optimizationDFTDZ-
thumbnail.jpeg17-Jan-2020cH_6Me2BPP-OH_frqSwart, MarcelADF; 2017Single point TSDFTTZ2P-
thumbnail.jpeg17-Jan-2020cB_BQPA_frqSwart, MarcelADF; 2017Single point TSDFTTZ2P-
thumbnail.jpeg17-Jan-2020cH_6Me2BPP-OH_optSwart, MarcelADF; 2017Single point QuildDFTTZ2P-
thumbnail.jpeg17-Jan-2020c2DD_optSwart, MarcelADF; 2017Geometry optimization QuildDFTTZ2P-
thumbnail.jpeg17-Jan-2020m2_opt_frqSwart, MarcelADF; 2017Single point TS QuildDFTTZ2P-
thumbnail.jpeg17-Jan-2020cB_BQPA_optSwart, MarcelADF; 2017Single point QuildDFTTZ2P-
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