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QCISD(T) and B3LYP can correctly describe the EA of B, Al, and Ga
Author(s) -
Bauschlicher Charles W.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)66:4<285::aid-qua4>3.0.co;2-r
Subject(s) - chemistry , affinities , computational chemistry , thermodynamics , ion , stereochemistry , physics , organic chemistry
The electron affinities (EA) of B, Al, and Ga are determined accurately at the CCSD(T), QCISD(T), and B3LYP levels of theory. The failure of the QCISD(T) and B3LYP methods reported by Jursic is attributed to his treating the wrong state of the ion. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66 : 285–286, 1998