III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CO3-- (carbonate)
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-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000531 | -0.007005 | -0.007005 | -0.004378 | -0.012811 | -0.012811 | -0.013677 | -0.074995 | -0.074994 | -0.030163 | -0.008735 | -0.052703 | -0.052703 |
MP3=FULL | -0.012153 | -0.109106 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.012180 | ||||||||||||
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-pV(T+d)Z |