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 C shifts for flexible organic molecules
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Benchmark Performance ( C):
DELTA50 (gold standard small, rigid-molecule validation):
RMSE: 0.63 ppm
MAE: 0.75 ppm
>500+ Lignin & Cell Wall compounds (DFRC NMR DB)
RMSE: 0.96 ppm
MAE: 0.73 ppm
*across CDCl3-d, acetone-d6, and DMSO-d6
420 CNP (420 flexible published NP's, >200 scaffolds)
RMSE:1.66 ppm
MAE: 1.24 ppm
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2019 QR NMR ("Hehre") Protocol Datasets
QM and experimental C results for:
>900 X-ray verified structures
>2200 published natural products
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2026 MLHF-NMR Protocol Datasets
MLHF-NMR and experimental C 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.