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•-, there is no unique open form due to the lack of DNA backbone. The end-point geometry of an IRC calculation is thus regarded as the open form.
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A displacement between two molecular structures was evaluated by positioning them in the same xyz frame so as not to generate any linear or angular momentum. This method was, for example, employed to evaluate a distance between an optimized geometry and an endpoint geometry of IRC calculation, which is useful to connect several IRCs.
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•- are less than 1 kcal/mol (Table 1), which are comparable to the thermal energy. This indicates that in reality, kinetics would not be determined by Markovian transitions, but rather stochastic dynamics with some degree of long-term non-Markovian memory is to be expected. It is, however, likely that this does not affect the main conclusion discussed below: at early delay times, dispersive line shapes are observed, while at longer delay times, static averaged signals only with absorptive line shapes are obtained, as already revealed by the stochastic Liouville equation (Figure 8a).
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