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Assessing the performances of some recently proposed density functionals for the description of organometallic structures

✍ Scribed by Brémond, Éric; Kalhor, Mahboubeh Poor; Bousquet, Diane; Mignon, Pierre; Ciofini, Ilaria; Adamo, Carlo; Cortona, Pietro; Chermette, Henry


Book ID
121604201
Publisher
Springer
Year
2013
Tongue
English
Weight
695 KB
Volume
132
Category
Article
ISSN
1432-2234

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The performance of density functional me
✍ Ursula Röthlisberger; Michael L. Klein 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 526 KB

The torsional potential about the central C-C bond in n-butane was investigated as a test case to probe the capability of density functional methods for the description of weak interaction potentials. Calculations were performed within the local density approximation as well as with gradient correct