Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For B2+ atoms 1 and 2
For B2+ (Boron diatomic cation)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVQZ |
aug-cc-pVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
0.3337 |
-0.0127 |
-0.0136 |
