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Counterpoise estimates of the BSSE in the evaluation of protonation energies

✍ Scribed by Otilia Mó; José Luis G. Paz; Manuel Yáñez

Book ID
104791719
Publisher
Springer
Year
1988
Tongue
English
Weight
640 KB
Volume
73
Category
Article
ISSN
1432-2234

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✍ Pedro Salvador; Béla Paizs; Miquel Duran; Sándor Suhai 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 328 KB

## Abstract A comparative study of geometrical parameters is performed on the complexes HF–HF, H~2~O–H~2~O, and HF–H~2~O using 12 different basis sets at the RHF, MP2, and DFT (BLYP and B3LYP) levels of theory. The equilibrium geometries were obtained from uncorrected, __a posteriori__ (counterpois