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It is well-known that the TS structures of 1-butene (2) cannot correctly be described by a single Slater determinant. In fact, MP2(full)/ 6-31G** calculations gave an erroneous result that the retention path is more favorable in 2. The preference for the inversion path in 2 was described correctly by CAS(4,4)/6-31G* *//MP2(full)/6-31G** calculations.
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