Table 2 The potential energies (Hartree) of stable structures on PESs of the S0 state the S1 state for BBPC, BBPC-A and BBPC-PT.

From: How was the proton transfer process in bis-3, 6-(2- benzoxazolyl)-pyrocatechol, single or double proton transfer?

 

BBPC

BBPC-A

BBPC-PT

Energy

S0

S1

S0

S1

S0

S1

−1179.828

−1179.714

−1179.813

−1179.719

−1179.801

−1179.715

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