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Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

✍ Scribed by Swart, Marcel; Groenhof, André R.; Ehlers, Andreas W.; Lammertsma, Koop


Book ID
120827298
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
52 KB
Volume
108
Category
Article
ISSN
1089-5639

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Evaluation of exchange-correlation funct
✍ Jason P. Holland; Jennifer C. Green 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 138 KB 👁 1 views

## Abstract The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time‐dependent density functional theory (TD‐DFT) calculations implemented in Gaussian03. In total, 41 exchange‐correlation (XC) functionals including first‐, second‐, and third‐genera