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* optimization, the total energy of TAB and CAB are -569.10813 and -569.07900 hartree, respectively. The energy is labeled as HF energy in output, so the relative energy is 18.3 kcal/mol, which is the same as the value given in Ref. [7]. The correct energy should be the value labeled as EUMP2 in output of MP2 calculation, which is adopted in this work.
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