Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For CN atoms 1 and 2
For CN (Cyano radical)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0010 |
-0.0005 |
-0.0038 |
-0.0007 |
-0.0053 |
-0.0006 |
-0.0020 |
