ZPE and you can [H298 − H0] change had been computed by using vibrational frequencies scaled by the 0.977 from the quantity of B3LYP/6-31 G(d)51. Calculations of unmarried-molecule character got done with ORCA 5.0.step one code from the quantity of B97-3c to get the equipment conformations of your own site visitors from the the newest four temperatures52,53. Four-picosecond equipment profile (MD) simulations was performed having an occasion action of just one fs from the temperature from 293 K, 333 K, 373 K, 403 K, and 443 K.

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