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ChemInform Abstract: Extending the Reliability and Applicability of B3LYP

โœ Scribed by Igor Ying Zhang; Jianming Wu; Xin Xu


Publisher
John Wiley and Sons
Year
2010
Weight
15 KB
Volume
41
Category
Article
ISSN
0931-7597

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QCISD(T) and B3LYP can correctly describ
โœ Charles W. Bauschlicher Jr. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 101 KB

The electron affinities EA of B, Al, and Ga are determined accurately at ลฝ . ลฝ . ลฝ . 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.