A Comparison of Density Functional Methods for the Estimation of Proton Chemical Shifts with Chemical Accuracy

Fifteen procedures based on hybrid density functional theory were used to calculate magnetic properties for the carbon-bound hydrogen nuclei of 80 small to modest-sized organic molecules. The predicted isotropic shieldings derived from the various methods were compared with each other and also with...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-09, Vol.103 (36), p.7357-7363
Hauptverfasser:	Rablen, Paul R, Pearlman, Shoshannah A, Finkbiner, John
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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