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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Mar-2020/TD_DFT/monomer_2pyr monomer_2pyrPetrus, EnricADF; 2019Single pointSAOPTZP-
Login required4-Mar-2020/TD_DFT/dimer_4pyr dimer_4pyrPetrus, EnricADF; 2019Single pointSAOPTZP-
Login required4-Mar-2020/singlet_triplet_mechanism/3_u2o4_4py 3_u2o4_4pyPetrus, EnricADF; 2016Single pointPBETZP-
Login required4-Mar-2020/singlet_triplet_mechanism/cp_h2/triplet tripletPetrus, EnricADF; 2019Single pointPBETZP-
Login required4-Mar-2020/singlet_triplet_mechanism/3_u2o2oh2_4py 3_u2o2oh2_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
Login required4-Mar-2020/singlet_triplet_mechanism/h2o h2oPetrus, EnricADF; 2016Geometry optimizationPBETZP-
Login required4-Mar-2020/condensation_mechanism/uo2_2no3_h2o_oh/monodentate monodentatePetrus, EnricADF; 2016Geometry optimizationPBETZP-
Login required4-Mar-2020/condensation_mechanism/uo2_2no3_h2o_oh/bidentate bidentatePetrus, EnricADF; 2016Geometry optimizationPBETZP-
Login required4-Mar-2020/condensation_mechanism/u2o4_2oh_2py u2o4_2oh_2pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
Login required4-Mar-2020/condensation_mechanism/u2o4_2oh_4py u2o4_2oh_4pyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
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