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Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods

✍ Scribed by De Proft, Frank; Geerlings, Paul


Book ID
121205433
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
407 KB
Volume
106
Category
Article
ISSN
0021-9606

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Calculation of chemical reaction energie
✍ Richard P. Muller; Ann E. Mattsson; Curtis L. Janssen πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 74 KB

## Abstract We present results that compare the accuracy of the AM05 density functional (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson et al., J Chem Phys 2008, 128, 084714) to a set of chemical reaction energies. The reactions were generated from the singlet species in the well‐know