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Semi-empirical molecular orbital theory applied to the chromate(VI) ion

✍ Scribed by G. De Michelis; L. Oleari; L. Di Sipio


Book ID
117085098
Publisher
Elsevier Science
Year
1966
Tongue
English
Weight
389 KB
Volume
1
Category
Article
ISSN
0010-8545

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Accuracy of the three-body fragment mole
✍ Dmitri G. Fedorov; Kazuya Ishimura; Toyokazu Ishida; Kazuo Kitaura; Peter Pulay; 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 833 KB

## Abstract The three‐body energy expansion in the fragment molecular orbital method (FMO) was applied to the 2nd order Møller–Plesset theory (MP2). The accuracy of both the two and three‐body expansions was determined for water clusters, alanine __n__‐mers (α‐helices and β‐strands) and one synthet