. Author manuscript; available in PMC: 2010 Jul 29.

Published in final edited form as: J Am Chem Soc. 2009 Jul 29;131(29):10092–10106. doi: 10.1021/ja901150j

Table 4.

Overview of the different ZFS terms.

Designation		ZFS calculation level	see equation
D^I		Explicit quantum chemical calculation	(1)
	D^DPD	Distributed point dipole model	(5)
D^II	D^COG	Center of gravity approximation	(8)
	D^PD	Point dipole approximation	(8) ^a

with R⁽^F¹⁾ and R⁽^F²⁾ being the N-O midpoints.