hexagonal molybdenum disulfide 2H-MoS 2 have been calculated from first principles using
the Density Functional Theory (DFT). Values of the first three properties demonstrate good
agreement with experimental data from the literature: deviations do not exceed 2% at 298.15
K. Standard value of the enthalpy of formation is 5 to 8% lower than the experimental one,
depending on the calculation parameters, which is probably due to specifics of the …