Supplementary material for the article: Zlatar, M.; Gruden, M.; Vassilyeva, O. Y.; Buvaylo, E. A.; Ponomarev, A. N.; Zvyagin, S. A.; Wosnitza, J.; Krzystek, J.; Garcia-Fernandez, P.; Duboc, C. Origin of the Zero-Field Splitting in Mononuclear Octahedral MnIV Complexes: A Combined Experimental and Theoretical Investigation. Inorganic Chemistry 2016, 55 (3), 1192–1201. https://doi.org/10.1021/acs.inorgchem.5b02368