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The small shift in the vibrational stretching frequencies indicates relatively minor structural differences between the ground and excited states with respect to these coordinates. There is likely to be a very large structural change along other coordinates e.g, the Fe-O distance
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The small shift in the vibrational stretching frequencies indicates relatively minor structural differences between the ground and excited states with respect to these coordinates. There is likely to be a very large structural change along other coordinates (e.g., the Fe-O distance).
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Ab initio calculations of vibrational frequencies were performed at the MP2/6-31G(d,p) level on the optimized structures calculated at the MP2/cc-pVDZ level.
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Ab initio calculations of vibrational frequencies were performed at the MP2/6-31G(d,p) level on the optimized structures calculated at the MP2/cc-pVDZ level.
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