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ZPE and you may [H298 − H0] change had been determined by using vibrational frequencies scaled from the 0.977 in the amount of B3LYP/6-31 G(d)51. Data away from single-molecule identification ended up being completed with ORCA 5.0.step one password in the quantity of B97-3c to discover the unit conformations of your own visitors from the the brand new five temperatures52,53. Four-picosecond tool contour (MD) simulations have been performed which have an occasion step of just one fs in the temperatures away from 293 K, 333 K, 373 K, 403 K, and you may 443 K.
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