Shortfall of B3LYP in reproducing NMR JCH couplings in some isomeric epoxy structures with strong stereoelectronic effects : a benchmark study on DFT functionals
author
statement of authorship
Dr. Jasper Adamson, prof. Ryszard B. Nazarski, dr. Jüri Jarvet, dr. Tõnis Pehk, prof. Riina Aav
source
publisher
journal volume number month
vol. 19, 5
year of publication
pages
p. 631-642 : ill
keyword
NMR spectroscopy
oxygen heterocycles
spin–spin coupling constants
ISSN
1439-4235
notes
Bibliogr.: 67 ref
scientific publication
teaduspublikatsioon
classifier
category (general)
category (sub)
kvartiil
TTÜ department
language
inglise
Uurimisrühm
Adamson, J., Nazarski, R. B., Jarvet, J. Pehk, T., Aav, R. Shortfall of B3LYP in reproducing NMR JCH couplings in some isomeric epoxy structures with strong stereoelectronic effects : a benchmark study on DFT functionals // ChemPhysChem (2018) vol. 19, 5, p. 631-642 : ill.