In Loving Memory of
Warren Joseph Hehre (1945 - 2026)
Devoted husband, father, mentor, friend.
The world is less clever in his absence.
Spartan'26 provides high accuracy ¹³C shifts for synthetic organic targets
Benchmark Performance (¹³C):
DELTA50 (gold standard small, rigid-molecule validation):
¹³C RMSE: 0.62 ppm
¹³C MAE: 0.54 ppm
246 Published (rigid) Marine Natural Products:
¹³C RMSE: 0.85 ppm
¹³C MAE: 0.66 ppm
1000 (flexible) Natural Products (>700 scaffolds):
¹³C RMSE:1.18 ppm
¹³C MAE: 0.86 ppm
2019 QM NMR ("Hehre") Protocol Datasets
QM and experimental ¹³C results for:
>900 X-ray verified structures
>2200 published natural products
2026 MLHF-NMR Protocol Datasets
MLHF-NMR and experimental ¹³C results for:
420 flexible published natural products
246 rigid marine natural products
>1900 named drug compounds
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Diastereomer analysis returns confirmation of complete stereochemistry with 94-100% accuracy.
Assessment of MLHF+P20 diastereomer analysis
(100 molecules with from 2 to 11 stereocenters)
available here.