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ZPE and you will [H298 − H0] alter had been computed by using vibrational wavelengths scaled because of the 0.977 at the level of B3LYP/6-31 G(d)51. Calculations of solitary-molecule personality had been completed with ORCA 5.0.step 1 code regarding the number of B97-3c to get the equipment conformations of the traffic at the the brand new four temperatures52,53. Four-picosecond device figure (MD) simulations were performed having a period of time step of just one fs on the temperature away from 293 K, 333 K, 373 K, 403 K, and you may 443 K.
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