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On the effectiveness of ultra-soft pseudopotentials in plane-wave based molecular electronic structure calculations

✍ Scribed by Robert J Meier


Book ID
114143373
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
97 KB
Volume
467
Category
Article
ISSN
0166-1280

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## Abstract Correlations involving bond lengths and bond angles in the molecular structure of the Cu4OCl6(4-Mepy)4 complex (4-Mepy = 4-methylpyridine) with four symmetrically independent molecules present in the unit cell showed that the donor-acceptor behavior involving the Ο€-back donation into th