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Entropies and Heat Capacities of Transition State Structures

The entropies and heat capacities of transition state structures are calculated and reported in this section. S°gg and Cp iT) are obtained with the SMCPS program for which the imaginary [Pg.101]

Identification path C CHCH=CHCH= CHC =0 TSODC -C5DO - 0=CHCH= CHCH= CH + CO [Pg.101]

Identification path CsHsOO - CH =CHCH=CHCH=0 TSC DC-C3DO- CH =CHCH= =0 + CIfaCH [Pg.102]

Identification path CH=CHCH=CHCH=0 - TSC C4DO - CH = CHCH=CHC =0 [Pg.102]

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And heat capacity

And transition states

Entropy heat and

Entropy heat capacity and

Entropy of transition

Entropy structural

Heat capacity of transition

Heat of transition

State capacity

State heat capacity

States entropy and

Structure states

Transition entropy

Transitional entropy