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N-OH2. 21 TS 2. 20 TS 1. 10 Tautomer 1. 3 Tautomer 2. 0 Normal form. S 1. PPOH2. 0 Normal form*. - 6 TS*. - 10 Tautomer*. 86. 66. 11 TS. 10 Tautomer. S 0. 0 Normal form. 6 TS1*. 5 TS2*. 3 Tautomer*. 0 Normal form*. - 5 Tautomer1*. CIS (OPT). 0 Normal form*.

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  1. N-OH2 21 TS 2 20 TS 1 10 Tautomer 1 3 Tautomer 2 0 Normal form

  2. S1 PPOH2 0 Normal form* -6 TS* -10 Tautomer* 86 66 11 TS 10 Tautomer S0 0 Normal form

  3. 6 TS1* 5 TS2* 3 Tautomer* 0 Normal form* -5 Tautomer1* CIS (OPT) 0 Normal form* -1 TS1* TD-B3LYP//CIS -6 TS2* -10 Tautomer* -9 Tautomer1* 0 Normal form* -12 Tautomer* TD-B3LYP (OPT) -16 TS* Calculated by Chen Jien-Lian

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