Published April 16, 2024 | Version v1
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Structure optimization with MOPAC/PM6-ORG

Authors/Creators

  • 1. The Molecular Sciences Software Institute (MolSSI)

Description

Takes lists of SMILES, InChI, or InChIKeys as well as structure files for a set of molecules. Each is optimized MOPAC/PM6-ORG. The resulting energies are tabulated and the structures output to an SDF file.

Files

Files (56.6 kB)

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md5:b59941c8b8ac3573948b37d8d7b68a86
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