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The LIIC co-ordinate could have been constructed from optimized structures for the ground and excited states (Table 2) derived at the same level of theory, but we have here chosen to use the ground state MP2 and excited state CASSCF structures. The main difference between CASSCF and MP2 ground state structures is the C-I bond length. Since the latter is explicitly mapped in Fig. 11, the precise way in which the LIIC coordinate is derived should not be of great importance
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