Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For BN- atoms 1 and 2
For BN- (boron nitride anion)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0015 |
-0.0007 |
-0.0055 |
-0.0039 |
-0.0015 |
-0.0075 |
-0.0039 |
