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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Nov-2019Fe(Cp)2-_D5dVlahovic, FilipADF; 2013; 01Geometry optimizationDFTTZP-4.96936250; Eh
thumbnail.jpeg18-Nov-2019Fe(Cp)2-_D5hVlahovic, FilipADF; 2013; 01Geometry optimizationDFTTZP-4.97078216; Eh
thumbnail.jpeg18-Nov-2019Fe_d5d_Cp1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5d_Cp2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5d_Cp2_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5d_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5d_f1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5d_f2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_Cp1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_Cp2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_Cp2_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5h_EDAVlahovic, FilipADF; 2013; 01Single pointDFT--
thumbnail.jpeg18-Nov-2019Fe_d5h_f1Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg18-Nov-2019Fe_d5h_f2Vlahovic, FilipADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg9-Sep-2016FeOH2Phung, QuanMolcas; 8.0Geometry optimization IncompleteCASSCF; CASPT2ANO-L-
thumbnail.jpeg22-Jul-2017Freq+Energy_O2(triplet)-reactant_S12gAngelone, DavideADF; 2016Single point Minimum QuildDFTTZ2P-
thumbnail.jpeg22-Jul-2017Freq_extradiol-product_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017Freq_intradiol-product_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg16-Dec-2020frq_c1_1_1Swart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg16-Dec-2020frq_c1_1_3Swart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-