-
Notifications
You must be signed in to change notification settings - Fork 24
Open
Labels
Description
for this reaction:
'[OH] + CC(C)CC(C)(C)C <=> O + [CH2]C(C)(C)CC(C)C'
got:
Running incore job tsg0 (a1784) using heuristics for TS1
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Could not identify superimposable candidates ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0) and ARCSpecies(label="S", smiles="[CH2]C(C)(C)CC(C)C", is_ts=False, multiplicity=2, charge=0).
Warning: Cannot generate TS guesses for ARCReaction(label="[OH] + CC(C)CC(C)(C)C <=> O + [CH2]C(C)(C)CC(C)C", rmg_reaction="CC[C]CC[C][C]C + [OH] <=> O + [CH2]C[C][C]CC[C]C", multiplicity=2, charge=0) without an RMG Reaction object instance.
Heuristics did not find any successful TS guesses for [OH] + CC(C)CC(C)(C)C <=> O + [CH2]C(C)(C)CC(C)C.
Ending job tsg0 for TS1 (run time: 0:05:16)