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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_F_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_F_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_F_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_G-XRAY_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_G-XRAY_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/etoh4_dicopper etoh4_diCu_G-XRAY_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg23-Jun-2020/extendedQM H6H_ONIOM_ES_extendedWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-235.2462781; Eh
thumbnail.jpeg23-Jun-2020/extendedQM H6H_ONIOM_HAT1-C6_extendedWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-229.684588; Eh
thumbnail.jpeg23-Jun-2020/extendedQM H6H_ONIOM_HAT1-C7_extendedWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-231.3505186; Eh
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--