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The deuterium quadrupole coupling constants of di- and trihalomethanes

โœ Scribed by A.C. Kunwar; H.S. Gutowsky; Eric Oldfield


Publisher
Elsevier Science
Year
1985
Weight
253 KB
Volume
62
Category
Article
ISSN
0022-2364

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B3LYP Calculation of Deuterium Quadrupol
โœ William C. Bailey ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 107 KB

The B3LYP/6-31G(df,3p) model for the calculation of deuterium nuclear quadrupole coupling constants (nqcc's) is shown to yield results as accurate as calculations previously performed at the MP4 level of theory. For 25 molecules, ranging from HD and DF to pyridine and fluorobenzene, the rms differen