Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For O2+ atoms 1 and 2
For O
2
+
(diatomic oxygen cation)
Bond length differences (full - frozen) in Å
Methods
with standard
basis sets
6-31G*
Coupled Cluster
CCSD(T)=FULL
-0.0005