III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AlCl+ (aluminum monochloride cation)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.007161 | -0.008905 | -0.021624 | -0.006128 | -0.018704 | -0.018704 | -0.020547 | -0.173432 | -0.173432 | -0.035049 | -0.010853 | -0.096763 | -0.204741 |
MP3=FULL | -0.017807 | -0.021313 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.018274 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z |