Can quantum-chemical NMR chemical shifts be used as criterion for force-field development.
Institute of Organic Chemistry and Biochemistry, Academy of Sciences, 166 10 Prague, Czech Republic ; Department of Chemistry, University of Konstanz, 78457 Konstanz, Germany.
Thomas E
TE
Exner
Department of Chemistry, University of Konstanz, 78457 Konstanz, Germany.
Andrea
A
Frank
Department of Chemistry, University of Konstanz, 78457 Konstanz, Germany.
Heiko M
HM
Möller
Institute of Organic Chemistry and Biochemistry, Academy of Sciences, 166 10 Prague, Czech Republic.
Martin
M
Dračínský