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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-
Login required4-Oct-2021/monocopper monoCu_CaltA1_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_zn1_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_v4_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA1_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_v2_s2c_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_ti3_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
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