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ZPE and you will [H298 − H0] transform got computed by using vibrational frequencies scaled by 0.977 in the number of B3LYP/6-31 G(d)51. Calculations away from single-molecule identification was completed with ORCA 5.0.step one code regarding the level of B97-3c to obtain the device conformations of your website visitors during the the new four temperatures52,53. Four-picosecond tool profile (MD) simulations were did which have an occasion step of just one fs on the temperature out of 293 K, 333 K, 373 K, 403 K, and you can 443 K.
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