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ZPE and [H298 − H0] change had been calculated that with vibrational frequencies scaled by 0.977 from the level of B3LYP/6-31 G(d)51. Data of single-molecule identity was done with ORCA 5.0.1 password on the number of B97-3c to obtain the unit conformations of one’s traffic from the the new five temperatures52,53. Four-picosecond tool figure (MD) simulations was performed having a period step of 1 fs from the heat from 293 K, 333 K, 373 K, 403 K, and you can 443 K.
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