Arkane: enthalpy of formation vs. integrated enthalpy

[hram27]

Hello,

In Arkane, when fitting thermochemistry, one declares species() with E0, which is enthalpy of formation at 0 K inclusive of zero-point energy. This is shown as I have done so in the image below, as an example.

The enthalpy of formation at 298 K is given in the output.py file after running thermo(species, 'NASA').

However, this does not seem to be the enthalpy of formation at 298 K. Rather, this appears to be the enthalpy of formation at 0 K, summed with the integral of the heat capacity between 0 and 298 K. The value should be relative to the standard references. If only integrated, the temperature dependence would be purely an increasing enthalpy with increasing temperature, but the enthalpy of formation has usually more complex temperature dependence.

Is this an error in the distributed Arkane code, an error in my local installation, or an error in my input or running of the program?

Thanks,
Hrishikesh Ram
Westmoreland Group, Dept. of Chemical Engineering, NC State University

[JacksonBurns]

@rwest can you check this out?