Extra-Intra_diol

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The original dataset source can be reviewed here
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

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/L-N2H2/STEP_3_TS34 Freq_TS34_H06_S12gAngelone, DavideADF; 2013; 01DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_3_TS34 Freq_TS34_H04_S12gAngelone, DavideADF; 2013; 01DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_3_TS34 Freq_TS34_H02_S12gAngelone, DavideADF; 2013; 01DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_3_TS34 SP_TS34_H06_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_3_TS34 SP_TS34_H04_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_3_TS34 SP_TS34_H02_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 SP_TS45i_H04_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 SP_TS45i_H02_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 Freq_TS45e_H02_S12gAngelone, DavideADF; 2014DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 SP_TS45i_H06_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 Freq_TS45i_H06_S12gAngelone, DavideADF; 2013; 01DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 SP_TS45e_H02_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 Freq_TS45i_H02_S12gAngelone, DavideADF; 2014DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 SP_TS45e_H04_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 Freq_TS45i_H04_S12gAngelone, DavideADF; 2014DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 SP_TS45e_H06_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 Freq_TS45e_H04_S12gAngelone, DavideADF; 2014DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_4_TS45 Freq_TS45e_H06_S12gAngelone, DavideADF; 2013; 01DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_6 SP_step6_H02_S12gAngelone, DavideADF; 2016DFTTZ2P-
thumbnail.jpeg/L-N2H2/STEP_6 SP_step6_H06_S12gAngelone, DavideADF; 2016DFTTZ2P-
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