Statistical calculations were performed based on molecular geometry optimization and vibrational frequencies using B3LYP hybrid density functional theory with the def2-TZVPPD basis set. Excellent accord between computed and experimentally-derived ideal-gas entropies is shown. The enthalpy of formation for ...
Intrinsic deformation properties of icosahedral Al-Pd-Mn single quasicrystals Plastic deformation experiments were performed on icosahedral Al-Pd-Mn single-quasicrystals to determine the thermodynamic activation parameters of the def... M Feuerbacher,B Baufeld,R Rosefeld,... - 《Philosophical Magazine ...
Using the enthalpy of sublimation and the enthalpy of formation in the solid state measured by combustion calorimetry, –1511(48) kJ mol−1 [55], one can derive the enthalpy of formation of C60F18 in the gas phase, –1314(58) kJ mol−1, and the mean C–F BDE for C60F18, 293(...