Published 2025 | Version v2
Dataset Open

Quantification of Reaction Barriers under Diffusion Controlled Conditions

Description

  • water_dimer_scangeom.xyz: Contains all coordinates for the dissociation scan of the water dimer, obtained using B3LYP/def2-TZVP/D3. 
  • Cl_Ch3Cl_scangeom.xyz:  Contains all coordinates for the dissociation scan of Cl-CH3Cl, obtained using  B3LYP/def2-TZVP/D4.
  • Cl_Ch3Br_scangeom.xyz:  Contains all coordinates for the dissociation scan of Cl-CH3Br, obtained using  B3LYP/def2-TZVP/D4.
  • ethylamine_scangeom.xyz:  Contains all coordinates for the dissociation scan of ethylamine, obtained using  B3LYP/def2-TZVP/D4.
  •  C2F4_scangeom.xyz:  Contains all coordinates for the dissociation scan of the difluorocarbene dimer, obtained using  B3LYP/def2-TZVP/D4.
  • PDL2_scangeom.xyz:  Contains all coordinates for the dissociation scan of the palladium complex, obtained using B3LYP/def2-TZVP/D4 and CPCM(toluene).
  • AuNHC2BrAuBr_scangeom.xyz:  Contains all coordinates for the dissociation scan of the N-heterocyclic gold complex, obtained using B3LYP/def2-TZVP/D4 and CPCM(water).

Files

structures.zip

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Additional details

Funding

FWF Austrian Science Fund
Reactivity and Selectivity in Olefin Metathesis P 33528

Software

Repository URL
https://github.com/PodewitzLab/DORA.git
Programming language
Python
Development Status
Active