III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C3O2+ (Carbon suboxide 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 | -0.001405 | -0.008469 | -0.008469 | -0.006087 | -0.021164 | -0.021164 | -0.022951 | -0.093759 | -0.093759 | -0.040929 | -0.011429 | -0.071164 | -0.084560 |
MP3=FULL | -0.020671 | -0.029048 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.020663 | ||||||||||||
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 |