III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SO3- (Sulfur trioxide anion)
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 | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001012 | -0.010835 | -0.018758 | -0.006577 | -0.020719 | -0.020719 | -0.022326 | -0.176597 | -0.176597 | -0.047478 | -0.014054 | -0.074724 | -0.149792 | -0.082886 | -0.152861 |
MP3=FULL | -0.019517 | -0.059950 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.019611 | ||||||||||||||
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 | aug-cc-pVTZ | aug-cc-pVQZ |