Transition Metal Complexes

3dTMV

Summary

Performance in predicting vertical ionization energies for 28 transition metal complexes.

Metrics

  1. Ionization energy error

For each complex, the ionization energy is calculated by taking the difference in energy between the complex in its oxidized state and initial state, which differ by one electron and spin multiplicity. This is compared to the reference ionization energy, calculated in the same way.

Computational cost

Low: tests are likely to take minutes to run on CPU.

Data availability

Input structures:

  • Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, and Andreas Hansen Journal of Chemical Theory and Computation 2023 19 (18), 6208-6225, DOI: 10.1021/acs.jctc.3c00617

Reference data:

  • Same as input data

  • ph-AFQMC level of theory: Auxiliary-Field Quantum Monte Carlo.