"""
Calculate the Bond-Dissociation Energy (BDE) of a molecule using the Rowan API.
| Calculation | Initial | Final | Single | Optimizes |
| Mode | Optimization | Optimization | Point | Fragments? |
|-------------|--------------|--------------|------------------------|------------|
| Reckless | | GFN-FF | GFN2-xTB | No |
| Rapid | | GFN2-xTB | r²SCAN-3c | Yes |
| Careful | | r²SCAN-3c | ωB97X-3c | Yes |
| Meticulous | r²SCAN-3c | ωB97X-3c | ωB97M-D3BJ/def2-TZVPPD | Yes |
Rapid is recommended for most work.
See documentation at: https://docs.rowansci.com/science/workflows/bond-dissociation-energy
"""
from stjames import Molecule
import rowan
# rowan.api_key = ""
# Run calculation remotely
result = rowan.submit_workflow(
initial_molecule=Molecule.from_smiles("CCCC"),
workflow_type="bde",
name="Butane BDE",
workflow_data={
"mode": "reckless",
"all_CH": "true",
},
)
result.wait_for_result()
result.fetch_latest(in_place=True)
print(result)
