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Because satisfied results were obtained with the Becke 3LYP/6-311G(3df) theoretical model, to save computational time, we have not pursued the Becke3LYP calculations by using an even larger basis set like 6-311++G(3df,3pd). But there are sufficient data in our published, accepted, or submitted paper that we can safely state that, so far, the best theoretical model for handling small polar molecules is the ended hybrid Becke3LYP/6-311G(3df,3pd).
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