Nitrogen
			Calibration of the
			* B3PW91/6-311+G(df,pd) *
			and
			B3PW91/6-311+G(d,p)
			models
			* This is the recommended model, calibration statistics for which are shown below *
			Calibration was made by linear regression analysis of calculated electric field gradients vs experimental nuclear quadrupole coupling constants.  Calculations of the field gradients were made on the experimental structures of the following molecules:
			N2 NO+ PN CN HCN FCN ClCN BrCN HCCCN HCCNC CH3CN CH3NC CF3CN CF3NC SiH3CN GeH3CN FCCCN AlNC NCCP CNCN CH2(CN)2 CH2CHCN CH3CH2CN NCCNO NNO ClNO CH2NOH DNO3 HNCO CH2NH BH2NH2 NH3 NF3 (CH3)3N Pyrrole Pyridine Pyridine-N-O Benzonitrile Pyrimidine Oxazole Thiazole Pyrazole Imidazole Furazan
			14N  B3PW91/6-311+G(df,pd)       Calculated efg's vs expt nqcc's.
			(Unless otherwise noted, this is the model used on the following pages.)
			Number of Points 150 Correlation Coefficient 0.99994 Residual Standard Deviation 0.030 MHz (1.3 %) Slope, eQeff/h 4.5586(40) MHz/a.u. Qeff 19.40(2) mb Q 20.44(3) mb [1]
			14N  B3PW91/6-311+G(d,p)       Calculated efg's vs expt nqcc's.
			(This model works well for pi-conjugated amides, and like systems.)
			Number of Points 150 Correlation Coefficient 0.99950 Residual Standard Deviation 0.086 MHz (3.8 %) Slope, eQeff/h 4.599(12) MHz/a.u. Qeff 19.57(5) mb Q 20.44(3) mb [1]
			Reference
			[1] M.Tokman, D.Sundholm, P.Pyykkö, and J.Olsen, Chem.Phys.Lett. 265,60(1997).
			"DFT and HF-DFT calculations of 14N quadrupole coupling constants in molecules" W.C.Bailey, Chem.Phys. 252,57(2000).
			"Calculations of 14N Nuclear Quadrupole Coupling Constants Including Electron Correlation" S.Gerber and H.Huber, Chem.Phys. 134,279(1989).
			"The calculation of 14N Quadrupole Coupling Constants with Basis Sets of High Local Quality" S.Gerber and H.Huber, Z.Naturforsch. 42a,753(1987).
			Table of Contents
			Nitrogen Molecules

 

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	Last modified 29 June 2015