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Several gas-phase isomerization reactions have been studied with density functional theory (DFT) using both the local density approximation (LDA) and non-local (NL) gradient-corrected methods. Besides the validity of each of these pure density functional procedures, the relative accuracy of the hybrid B3LYP model (Becke's 3 parameter-functional with the NL correlation of Lee, Yang and Parr) has also...
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