Metalloenzyme model reaction energies and barrier heights benchmark set representing 10 different enzymes, eight transition metals, both open- and closed-shell systems, and system sizes of up to 116 atoms.
- Systems: 55 reactions and barrier heights across 72 molecular species.
- Reference Level: High-level DLPNO-CCSD(T1)/CBS and estimated CBS/TightPNO reference energies.
- Source: Dominique A. Wappett and Lars Goerigk, J. Chem. Theory Comput., 2023, 19 (22), 8365–8383 (DOI: 10.1021/acs.jctc.3c00558).
- Geometries: Located inside the
MME55/folder, structured as standardstruc.xyz/mol.xyzfiles. Charges and multiplicities are specified in.CHRGand.UHFfiles. - Evaluation: The
.resfile contains reference reaction energies and barrier heights in kcal/mol. Use thetmer2++script to evaluate calculated energies against these references.