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ZPE and you can [H298 − H0] changes ended up being determined that with vibrational frequencies scaled because of the 0.977 at the number of B3LYP/6-31 G(d)51. Calculations out of solitary-molecule my latest blog post personality was through with ORCA 5.0.1 password from the level of B97-3c to find the device conformations of the website visitors at the the new five temperatures52,53. Four-picosecond device contour (MD) simulations were did which have a time action of just one fs from the temperatures out of 293 K, 333 K, 373 K, 403 K, and you can 443 K.
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