https://www.selleckchem.com/pr....oducts/pf-04929113.h
The gas-phase geometries, binding energies, enthalpies, and free energies of methanol-(water)n and ethanol-(water)n clusters containing n=1-10,20,30,40, and 50 water molecules have been calculated using density functional theory. The binding energies are calculated at 0 K. The enthalpies are calculated at a temperature of 298.15 K and pressure of 1013.25 hPa (1 atm). The free energies are calculated at a wide range of temperature (T) and pressure (P) (from T = 298.15 K, P = 1013.25 hPa to T = 216.65 K, P = 226.32 hPa). The results s
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