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DOI: 10.19061/iochem-bd-1-157
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- ROOT
- TD_DFT
- dimer_2pyr
- dimer_4pyr
- monomer_2pyr
- peroxo
- condensation_mechanism
- u2o4_2oh_2py
- u2o4_2oh_4py
- uo2_2no3_2h2o
- uo2_2no3_h2o_oh
- bidentate
- monodentate
- singlet_triplet_mechanism
- 1_u2o4_2py
- 1ts_h2
- 1ts_h2_wa
- 3_u2o2oh2_4py
- 3_u2o4_2py
- 3_u2o4_4py
- 3ts_u2o4_4py
- 3ts_u2o4_4py_wa
- cp
- singlet
- triplet
- cp_h2
- singlet
- triplet
- h2o
- TD_DFT
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Program name
- 22 ADF
Calculation type