III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For ClCN (chlorocyanogen)
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.007733 | -0.018614 | -0.018614 | -0.019523 | -0.086523 | -0.086523 | -0.037261 | -0.010722 | -0.061324 | -0.012720 | -0.068029 | -0.132418 |
MP3=FULL | -0.017549 | -0.024466 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.017323 | -0.035099 | -0.059816 | -0.066878 | ||||||||
CCSD(T)=FULL | -0.017647 | -0.060808 | |||||||||||
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |