Sterimol value discrepancy

austin-mroz / SMORES

Calculation of electric-field-based steric (Sterimol) parameters.

MIT License

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Open austin-mroz opened 1 year ago

austin-mroz commented 1 year ago

Refactored code does not reproduce published results

Potential bugs:

[ ] Attached/dummy atom indexing error
- [ ] Investigate reproducibility of common carbon substituents
- [ ] Verify attached/dummy atom indices for catalysts manually
[ ] Starting geometry error