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. Author manuscript; available in PMC: 2008 Oct 4.

Published in final edited form as: J Phys Chem B. 2007 Sep 8;111(39):11538–11545. doi: 10.1021/jp0742261

Table 3.

Empirically optimized force constants for ZN related bonds and angles.

	This work	Literature
	K_b/K_θ, b_eq/θ_eq	K_b/K_θ, b_eq/θ_eq
ZN-SG	60.0, 2.360	81.0, 2.290⁵⁵
ZN-ND1	26.0, 2.270	40.0, 2.100⁵⁶–⁵⁸
SG-ZN-SG	32.0, 116.6	50.0, 146.5⁵⁵
SG-ZN-ND1	36.0, 100.8	30.4, 103.0⁵⁵
ZN-SG-CB	30.0, 103.5	19.0, 111.6⁵⁵
ZN-ND1-CE1	30.0, 113.0	20.0, 111.6⁴⁵
ZN-ND1-CG	30.0, 121.7	20.0, 111.6⁴⁵