III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For LiCl- (lithium chloride 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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000302 | -0.004779 | -0.012205 | -0.003088 | -0.010839 | -0.010839 | -0.011478 | -0.062193 | -0.062193 | -0.022953 | -0.006511 | -0.045809 | -0.079338 | -0.116770 |
MP3=FULL | -0.009920 | -0.023296 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.080789 | |||||||||||||
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 | cc-pV(T+d)Z |