In Ref.[3] a temperature dependent hydrogen bond interaction is suggested, which is used by default in the ADF COSMO-RS program. The temperature dependence (Equation 6.2 of Ref.[3]) is of the form:
| term (T) | = | T ln[1+exp(20 kJ/mol/RT)/200] |
| fhb (T) | = | term(T)/term(298.15 K) |
In this equation R is the gas constant and T the temperature (in Kelvin). In the ADF COSMO-RS program the hydrogen bond interaction of Ref.[2] is multiplied by this factor fhb (T) to make the hydrogen bond interaction temperature dependent.
