In Loving Memory of
Warren Joseph Hehre (1945 - 2026)
Devoted husband, father, mentor, friend.
The world is less clever in his absence.
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SIMPLE. SOFTWARE. SOLUTIONS.
Where do you want to take your chemistry?
WHAT'S NEW
Machine Learning models
trained to good quality
(empirically corrected)
DFT GIAO NMR shifts
are now available for
1H and 13C centers.
2025, 90, 32, 11478-11485.
Three new “Est. Density Functional Energy” machine learning models are described, assessed, and benchmarked in our latest paper available now: Journal of Computational Chemistry, 2025, 46(12), e70129. Publication Date: May 14, 2025.
The machine learning model “Est. Density Functional Geometry” definition, assessment and benchmarking paper has been released: Journal of Chemical Information and Modeling, 2025, 65, 5, 2314-2321. Publication Date February 17, 2025.
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We are pleased to announce the publication defining the machine learning model termed “Corrected MMFF”
in the current Spartan’24 release, available from the:
Journal of Computational Chemistry, 2025, 46(1), e70016. Publication Date: January 5, 2025.
Spartan’s empirical corrections improve accuracy of DFT C shifts to within ≈2 ppm for rigid molecules. The multi-step NMR Spectrum protocol, providing C shifts within ≈3.5 - 4 ppm for conformationally flexible molecules is defined and assessed. Journal of Natural Products, 2019, 82, 8, 2299-2306.
Featured Article: Total synthesis of Chartelline C. Computer assisted with energy, geometry, and NMR
calculations from Spartan’24.
Journal of the American Chemical Society, 2025, 147, 28, 24921-24931.
