Hello,
I am encountering a DatabaseError related to thermo parameter estimation for fluorine-containing molecules in RMG-Py. Specifically, the error message is:
DatabaseError: Unable to determine thermo parameters for atom {'*': <Atom 'F'>} in molecule <Molecule "OOC(F)F">: no data for node R or any of its ancestors in database group.
I encounter this issue both with and without a seed mechanism. For instance, when using a seed mechanism, I receive the following error:
DatabaseError: Unable to determine thermo parameters for atom {'*': <Atom 'F'>} in molecule <Molecule "OCF">: no data for node R or any of its ancestors in database group.
Could anyone provide guidance on how to rectify this issue? Are there specific updates or database modifications needed to include data for fluorine-containing molecules?
Hello,
I am encountering a DatabaseError related to thermo parameter estimation for fluorine-containing molecules in RMG-Py. Specifically, the error message is:
DatabaseError: Unable to determine thermo parameters for atom {'*': <Atom 'F'>} in molecule <Molecule "OOC(F)F">: no data for node R or any of its ancestors in database group.
I encounter this issue both with and without a seed mechanism. For instance, when using a seed mechanism, I receive the following error:
DatabaseError: Unable to determine thermo parameters for atom {'*': <Atom 'F'>} in molecule <Molecule "OCF">: no data for node R or any of its ancestors in database group.
Could anyone provide guidance on how to rectify this issue? Are there specific updates or database modifications needed to include data for fluorine-containing molecules?