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Blue shiftsvsred shifts in σ-hole bonding

✍ Scribed by Jane S. Murray; Monica C. Concha; Pat Lane; Pavel Hobza; Peter Politzer

Book ID
106239898
Publisher
Springer-Verlag
Year
2008
Tongue
English
Weight
177 KB
Volume
14
Category
Article
ISSN
1610-2940

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Blue-shifting hydrogen bond in the benze
Blue-shifting hydrogen bond in the benzene–benzene and benzene–naphthalene complexes
✍ Jose M. Hermida-Ramón; Ana M. Graña 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 208 KB

## Abstract __Ab initio__ complete optimizations at MP2/6‐31++G\*\* level have been performed in the T‐shaped geometry of the benzene–benzene and benzene–naphthalene complexes. To check the effect of the basis set superposition error (BSSE), optimizations have been done in the BSSE corrected and BS