project: nbutylfuran_BDEs

job_types:
  rotors: true
  conformers: true
  fine: true
  freq: true
  opt: true
  sp: true
  bde: true

allow_nonisomorphic_2d: True
n_confs: 8

species:
- label: nbutylfuran
  smiles: CCCCC1=CC=CO1

  bdes:
  - all_h