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Towards understanding performance differences between approximate density functionals for spin states of iron complexes

✍ Scribed by Rong, Chunying; Lian, Shixun; Yin, Dulin; Shen, Bin; Zhong, Aiguo; Bartolotti, Lee; Liu, Shubin


Book ID
121718620
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
283 KB
Volume
125
Category
Article
ISSN
0021-9606

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The performance of nonhybrid density fun
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## Abstract The local density approximation and a range of nonhybrid gradient corrected density functionals (PW91, BLYP, PBE, revPBE, RPBE) have been assessed with respect to the prediction of geometries and spin‐state energy preferences for a range of homoleptic Fe(II)L~6~ and Fe(III)L~6~ complexe