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Description
The free energy corrections were considered at the temperature of 298 K, following: where E, GZPE, GU, and S refer to the DFT calculated energy change, the correction from zero-point energy, the correction from inner energy, and the correction from entropy 63
doi: 10.1007/s00520-006-0018-9 47 BondadNBoostaniRBarriAElyasiSAllahyariA
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& Yu, J
