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Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-4-14
This dataset derived results are published in:
Manuscript title: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2
DOI: 10.1039/C7OB01814B
View as
- ROOT
- L-N2H2
- STEP_0
- STEP_1
- STEP_2
- STEP_2_TS23
- STEP_3
- STEP_3_TS34
- STEP_4
- STEP_4_TS45
- STEP_5
- STEP_5_TS56
- STEP_6
- L-N2Me2
- STEP_0
- STEP_1
- STEP_2
- STEP_2_TS23
- STEP_3
- STEP_3_TS34
- STEP_4
- STEP_4_TS45
- STEP_5
- STEP_5_TS56
- STEP_6
- L-N2H2
Discover
Subject
- 171 Biomimetic
- 171 Caechol
- 171 Cathecholase
- 171 DFT
- 171 oxidation
Program name
- 169 ADF
Calculation type
Method
- 171 DFT