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ZPE and you will [H298 − H0] alter got computed that with vibrational wavelengths scaled because of the 0.977 at the number of B3LYP/6-31 G(d)51. Computations of unmarried-molecule character was completed with ORCA 5.0.1 password on the quantity of B97-3c to obtain the tool conformations of your own site visitors at the the new five temperatures52,53. Four-picosecond device shape (MD) simulations was performed which have an occasion action of 1 fs regarding the temperatures out of 293 K, 333 K, 373 K, 403 K, and you may 443 K.
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