Input structures and files to benchmark CO2 fixation in Rubisco with projector-based embedding electronic structure calculations
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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.
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Zenodo创建时间：
2021-12-29
