III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AlO+ (aluminum monoxide 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-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.007140 | -0.006303 | -0.011666 | -0.004443 | -0.011420 | -0.011420 | -0.013224 | -0.143428 | -0.143428 | -0.022878 | -0.006925 | -0.075768 | -0.067035 |
MP3=FULL | -0.011052 | -0.018218 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.068102 | ||||||||||||
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-pVQZ |