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 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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000331 | -0.004603 | -0.011967 | -0.002918 | -0.010480 | -0.010480 | -0.011116 | -0.061655 | -0.061655 | -0.021415 | -0.006183 | -0.044671 | -0.077713 | -0.115484 |
MP3=FULL | -0.009753 | -0.011862 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.079219 | |||||||||||||
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 |