Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A comparison of CCSD(T) and ph-AFQMC

- electron transfers involving transition metal catalysts are difficult to model accurately

- we compose a new test set of 28 complexes relevant to homogeneous 3d electrocatalysis

- ph-AFQMC can produce relialbe reference ionization potentials, also for MR systems

- symmetry breaking metrics can delineate regimes inside of which CCSD(T) is still reliabe