Using GCMC, RASPA calculates the heat of adsorption using formula 8 of doi.org/10.1021/ct700342k. In line 3723 of statistics.c, it can be seen that the system temperature is multiplied by the constant ENERGY_TO_KELVIN when it is already in units of Kelvin. This gives a heat of adsorption that is too high by 0.2*temperature, which is 0.5 kJ/mol at room temperature.
Using GCMC, RASPA calculates the heat of adsorption using formula 8 of doi.org/10.1021/ct700342k. In line 3723 of statistics.c, it can be seen that the system temperature is multiplied by the constant ENERGY_TO_KELVIN when it is already in units of Kelvin. This gives a heat of adsorption that is too high by 0.2*temperature, which is 0.5 kJ/mol at room temperature.