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Importance of the proton affinities in hydrogen bond studies. A new exponential expression

✍ Scribed by Thérèse Zeegers-Huyskens

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
942 KB
Volume
177
Category
Article
ISSN
0022-2860

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On the Importance of CP-corrected Gradie
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✍ Wei-Zhou Wang; Xue-Mei Pu; Wen-Xu Zheng; Ning-Bew Wong; An-Min Tian 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 395 KB

## Abstract Geometries, harmonic vibrational frequencies and interaction energies of the water‐hydrogen sulfide dimer, hydrogen fluoride dimer and glycine zwitterion‐water dimer were determined by the counterpoise‐corrected (CP‐corrected) gradient optimization that explicitly corrects for the basis