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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-154

This dataset derived results are published in:

Manuscript title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

Journal: Org. Lett.

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    • ROOT
      • PaperStructures
        • Adducts
        • Minima
        • Solvation
          • b3lyp
            • solution
            • vacuum
          • dlpno
            • solution
            • vacuum
        • TS
      • SupportingStructures
        • Benchmark
          • b3lyp_6311dp
          • b3lyp_631d
          • b3lyp_631dp
          • b3lyp_631dp_PCM
          • bp86
          • dlpno_ccpV5Z
          • dlpno_ccpVDZ
          • dlpno_ccpVQZ
          • dlpno_ccpVTZ
          • m06
          • m062x
          • pbe1pbe
          • pbepbe
          • wb97xd
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          • M062X
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          • PBEPBE
            • Adducts
            • Minima
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