Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

Joshua D. Hartman, Ryan A. Kudla, Graeme M. Day, Leonard J. Mueller, Gregory J. O. Beran
2016 Physical Chemistry, Chemical Physics - PCCP  
The performance of fragment-based ab initio1H, 13C, 15N and 17O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals.
doi:10.1039/c6cp01831a pmid:27431490 pmcid:PMC4991946 fatcat:xmpkukjt4fdillfdcax2c4iowa