III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NaO+ (sodium oxide cation)
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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002582 | -0.002766 | -0.002306 | -0.016456 | -0.003826 | -0.004217 | -0.160022 | -0.148221 | -0.013221 | -0.002779 | -0.021782 | -0.021782 | |
MP3=FULL | 0.009167 | -0.007307 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.041693 | ||||||||||||
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 | cc-pV(T+d)Z |