III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For LiO+ (lithium oxide 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 | cc-pVQZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000254 | -0.001903 | -0.001903 | -0.001101 | -0.002641 | -0.002641 | -0.003062 | -0.030904 | -0.030904 | -0.007663 | -0.001989 | -0.023013 | -0.044054 | -0.024330 | -0.023013 |
MP3=FULL | -0.002486 | -0.004562 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.047258 | ||||||||||||||
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-pVTZ | cc-pV(T+d)Z |