III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2CO+ (Ketene 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 | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000848 | -0.004932 | -0.004932 | -0.003550 | -0.012284 | -0.012625 | -0.013140 | -0.055537 | -0.055825 | -0.022362 | -0.006805 | -0.042637 | -0.049968 |
MP3=FULL | -0.012049 | -0.016065 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.012041 | ||||||||||||
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 | aug-cc-pVTZ |