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Ab initio calculations on hono: Energies, geometries and force fields on different levels of theory

✍ Scribed by Juhani Murto; Markku Räsänen; Antero Aspiala; Timo Lotta


Book ID
119116314
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
802 KB
Volume
122
Category
Article
ISSN
0166-1280

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## Abstract Uniform quality basis sets (UQ‐NG; __N__=3, 4, 5), with __s__ = __p__ and __s__ ≠ __p__, and a 6‐31 __G__^\*^ basis set have been optimized for the sulfur atom. These uniform quality basis sets in their uncontracted and contracted forms were used, together with other basis sets reported

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