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Solid State Density Functional Calculations for the Group 11 Monohalides.

✍ Scribed by Tilo Soehnel; Holger Hermann; Peter Schwerdtfeger


Publisher
John Wiley and Sons
Year
2005
Weight
8 KB
Volume
36
Category
Article
ISSN
0931-7597

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The performance of nonhybrid density fun
✍ Robert J. Deeth; Natalie Fey πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 160 KB

## 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