ROST61

Benchmark set of reactions of open-shell transition metal complexes.

References

The reference values correspond to the values from the original publication of Maurer et al. (2021) and are obtained with the following levels of theory:

• geometry: B97-3c
• energy: DLPNO-CCSD(T)/mixedCBS or DLPNO-CCSD(T1)/CBS(T|vt/Q|vt) in ORCA V. 4.2.1.
  • Extrapolation: Neese/Valeev CBS extrapolation using def2-TZVPP (T) and def2-QZVPP (Q).
  • PNO settings: t = TightPNO settings, vt = VeryTightPNO settings.
  • mixedCBS = CBS(T|vt/Q|t+DS)+DT1, where DS is the difference between VeryTightPNO and TightPNO at the def2-SVP level, and DT1 is the correction for triple excitations.

The detailed procedure is described in J. Chem. Theory Comput., 2021, 17, 6134-6151 (DOI). The geometries were taken from the original publication of ROST61.