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Basis set effects on the stability of the Cl2O3 isomers using B3P86 and B3LYP methods of density functional theory

โœ Scribed by Kyoung Hoon Kim; Young-Kyu Han; Yoon Sup Lee


Book ID
114143177
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
169 KB
Volume
460
Category
Article
ISSN
0166-1280

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โœ Zexing Cao; Miquel Solร ; Hui Xian; Miquel Duran; Qianer Zhang ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 171 KB ๐Ÿ‘ 2 views

Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO - 3 and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located