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The HNO isomerization into HON was examined with a variety of density functional theory methods, including the B1LYP, B3LYP, and the MPW1PW91 method coupled to a relatively large 6-311G(2d,2p) basis set. In addition, the CBS-Q, and G2 methods were used to further evaluate the barrier to isomerization, which is believed to occur through a three-center cyclic transition state. The difference in energy...
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