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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jul-2020Mo_6OH_waterclusterPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg24-Jul-2020Mo_2OH_2H2O_waterclusterPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg22-Jul-2018/ExcitedState/FrankCondon FrankCondonPetrus, EnricADF; 2016Single pointDFTTZP-
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/TD_DFT/peroxo peroxoPetrus, EnricADF; 2019Single pointSAOPTZP-
Login required4-Mar-2020/TD_DFT/dimer_2pyr dimer_2pyrPetrus, EnricADF; 2019Single pointSAOPTZP-
Login required4-Mar-2020/singlet_triplet_mechanism/cp_h2/singlet singletPetrus, EnricADF; 2019Single pointPBETZP-
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