IV
.
D
.7. (
XVIII
.
A
.2.)
Bad Calculated Bond Lengths
List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.
Calculated at CISD/cc-pVTZ
Species
Name
Bond type
Bond Length (Å)
Experimental
Calculated
Difference
CH
2
CHCH
3
Propene
rCC
1.353
1.836
0.483
CH
2
CHCH
3
Propene
rCC
1.488
1.077
-0.411
Si
2
Silicon diatomic
rSiSi
2.246
2.158
-0.088
3 molecules.
