Published September 9, 2024 | Version v1
Dataset Open

Reference and ESPF-DRF QM/MM data for bimolecular interaction energies

Authors/Creators

  • 1. ROR icon Aix-Marseille Université

Description

Reference QM data and ESPF-DRF QM/MM (generated with PyESPF + PySCF https://github.com/tomfay/PyESPF ) interaction energy data for a set of test bimolecular systems.

Files

Data.zip

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