Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For DS atoms 1 and 2
For DS (Mercapto-d)
Bond length differences (full - frozen) in Å
Methods
with standard
basis sets
cc-pV(T+d)Z
Coupled Cluster
CCSD(T)=FULL
-0.0032
