Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches
Carole Duboc, Dmitry Ganyushin, Kantharuban Sivalingam, Marie‐Noëlle Collomb, Frank Neese (2010). Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches. The Journal of Physical Chemistry A, 114(39), pp. 10750-10758, DOI: 10.1021/jp107823s.
