System |
ΔΔG298 |
NICS(0) |
Δr (Å) |
Cs R=H |
0.0 |
-14.9 |
0.014 |
D2 R=H |
15.0 |
-18.3 |
0.010 |
Cs R=F |
3.0 |
-4.6 |
0.117 |
D2 R=F |
0.0 |
-15.9 |
0.012 |
The D2 form is a stable minimum up to e.g. B3LYP and KMLYP/cc-pVQZ. CCSD(T)
is untested!
|
[14]Annulene: A stable minimum
with D2 Symmetry |
|
|
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