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. Author manuscript; available in PMC: 2014 Sep 12.
Published in final edited form as: J Phys Chem B. 2013 Aug 29;117(36):10.1021/jp404743d. doi: 10.1021/jp404743d

Table 1.

Spin Hamiltonian Parameters for the C1-2H Coupling

Hamiltonian
parameters		 “best”
value		 95% Conf.
Interval
r (Å) 3.86 3.65–4.14
βHF (°) 26.4 21.3–31.4
e2qQ/h (MHz) 0.22 0.09–0.35
βNQI (°) 51.6 34.6–68.6
γNQI (°) 25.4 −26.3–77.1