Skip to content

Couldn't generate TS xyz guess for H Abs #793

@alongd

Description

@alongd

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)

Metadata

Metadata

Assignees

No one assigned

    Labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions