Crystal structure Calibrants: Lemniscular NonaPhyrin, a 38 (4n+2) Double-Mobius system

MethodaΔr (meso) Digital Repository Entry
RHF0.11510042/to-2092
RPM60.094-
KMLYP0.06110042/to-947
M05-2X0.05410042/to-965
M050.01810042/to-960
X-ray0.01410.1002/anie.200463054
UPM6b0.013-
B3LYP0.01210042/to-964
HCTH1470.00710042/to-945

aBasis: 6-311G(d,p) b J. J. P. Stewart