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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-May-20203_u2o3oh_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-2020monomer_2pyr_scalarPetrus, EnricADF; 2016Single pointSAOPTZP-
thumbnail.jpeg3-May-2020u2o4_2oh_2pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-2020uo2_2no3_2h2oPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-2020CP_TripletPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg3-May-2020dimer_2pyr_spinorbitPetrus, EnricADF; 2016Single pointSAOPTZP-
thumbnail.jpeg3-May-20203ts_u2o4_4py_waPetrus, EnricADF; 2016Transition statePBETZP-
thumbnail.jpeg3-May-2020uo2_2no3_h2o_oh_bidentatePetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg3-May-2020peroxo_spinorbitPetrus, EnricADF; 2016Single pointSAOPTZP-
thumbnail.jpeg3-May-20203ts_u2o4_4pyPetrus, EnricADF; 2016Transition statePBETZP-
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