In the present work the quality of standard enthalpy calculations using TeraChem program package was compared with previous data obtained with classic program packages. The reaction of radical dissociation of some nitrocompounds and the Diels-Alder reaction of C 60 fullerene with C 5H 6 were used as examples.
термохимия, квантовая химия, графический ускориель, CUDA, TeraChem, thermochemistry, quantum chemistry, GPU, CUDA, TeraChem
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