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Cover Image, Volume 120, Issue 5
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26164
Subject(s) - cover (algebra) , atomic orbital , citation , image (mathematics) , computer science , volume (thermodynamics) , theoretical physics , information retrieval , library science , physics , quantum mechanics , artificial intelligence , engineering , mechanical engineering , electron
A correct description of the occupation of d‐orbitals in transition‐metal complexes is sometimes difficult to achieve by computational chemistry. Spin‐state consistent density functionals like S12g, often provide a straightforward route to the right answer for the right reason. The cover image depicts one of the sets of iron complexes used in the contribution by Marcel Swart and co‐workers in their article e26121, showing one of the highest occupied molecular orbitals. DOI: 10.1002/qua.26121