III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C2- (carbon diatomic 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-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000600 | -0.003004 | -0.003004 | -0.002350 | -0.008519 | -0.008519 | -0.008750 | -0.035965 | -0.035965 | -0.010583 | -0.003724 | -0.023332 | -0.051959 | -0.004062 | -0.052683 | -0.023332 |
MP3=FULL | -0.008432 | -0.043294 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.008469 | -0.054757 | -0.055508 | |||||||||||||
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-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z |