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The effect of “full” and “limited” counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers

✍ Scribed by Giuliano Alagona; Caterina Ghio; Roberto Cammi; Jacopo Tomasi


Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
1004 KB
Volume
32
Category
Article
ISSN
0020-7608

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Basis set and correlation effects on com
✍ Janet E. Del Bene 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 574 KB

Basis set expansion and correlation effects on computed hydrogen bond energies of the positive ion complexes AH, \* for AH, = NH3, OHz and FH, have been evaluated. The addition of diffuse functions on nonhydrogen atoms is the single most important enhancement of split-valence plus polarization basi