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Shortfall of B3LYP in reproducing NMR JCH couplings in some isomeric epoxy structures with strong stereoelectronic effects : a benchmark study on DFT functionals (title)
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journal article ENG
Shortfall of B3LYP in reproducing NMR JCH couplings in some isomeric epoxy structures with strong stereoelectronic effects : a benchmark study on DFT functionals
Adamson, Jasper
;
Nazarski, Ryszard B.
;
Jarvet, Jüri
;
Pehk, Tõnis
;
Aav, Riina
ChemPhysChem
2018
/
p. 631-642 : ill
https://doi.org/10.1002/cphc.201701125
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