Unable to Determine Thermo Parameters for OON=N[Pt]

[Tingchenlee]

Kinetic Search can't determine the thermo data for

multiplicity 4

1 O u0 p2 c0 {2,S} {3,S}

2 O u0 p2 c0 {1,S} {5,S}

3 N u1 p1 c0 {1,S} {4,S}

4 N u2 p1 c0 {3,S}

5 H u0 p0 c0 {2,S}
+
1 X u0

The error messages:

rmgpy.exceptions.DatabaseError: Unable to determine thermo parameters for atom {} in molecule <Molecule "OON=N[Pt]">:
 no data for node R* or any of its ancestors in database adsorptionPt111. 

[xiaoruiDong]

@Tingchenlee Thank you for reporting this issue. This problem might be an RMG-Py issue. This can be reproduced by

species.generate_resonance_structures()
species.thermo = database.thermo.get_thermo_data(species)

RMG will generate two resonances structures for the reported product. a. OON=N[Pt]; b. OO[N]=N[Pt], I think RMG has a problem estimating the thermo for conformed a using GAV. You can either fix the RMG-Py GAV estimator or do the kinetic search without Generate Resonance Structures.

[ChrisBNEU]

short term this fixes the issue. We restricted the atom adjacent to the adsorbing atom from having unpaired electrons. long term the rmg cat team has to figure out how to consistently restrict unlikely surface species, e.g. adjacent radicals.