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Published December 29, 2021 | Version v1
Dataset Open

Input structures and files to benchmark CO2 fixation in Rubisco with projector-based embedding electronic structure calculations

Authors/Creators

  • 1. Oscar
  • 2. Juliana
  • 3. Esteban

Description

Structures of reactant, transition state and products in the enzyme RuBisCo used to correct the activation and reaction free energies. Molpro input files used in the projector-based embedding calculations are provided. The same holds for the calculations involving the Zn cation. 

Files

Files (5.1 MB)

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md5:2c4fc6038f431c2d4680f4df22e57eeb
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