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ZPE and [H298 − H0] change had been calculated that with vibrational frequencies scaled by 0.977 during the number of B3LYP/6-31 G(d)51. Data from single-molecule character had been through with ORCA 5.0.step one code from the amount of B97-3c to obtain the equipment conformations of the visitors from the the newest four temperatures52,53. Four-picosecond tool contour (MD) simulations had been did that have a period step of just one fs in the temperature away from 293 K, 333 K, 373 K, 403 K, and you will 443 K.
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