Molecular structure calculation versus experiment

Finally, others and us calculated Mdssbauer parameters of TauD and P4H in comparison with experiment (58,59). Although the agreement for these types of calculations is not perfect, generally the correct trend is reproduced. Recent quantum mechan-ics/molecular mechanics studies on a doubly reduced form of structure B in the catalytic cycle of P450 were performed and focused on the possible low-lying electronic states (60). In particular, the relative energy difference and spectroscopic parameters (EPR) of an Fe -porphyrin versus Fe -porphyrin anion radical were compared. 

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