III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AlCl- (aluminum monochloride 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-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.005437 | -0.008987 | -0.022013 | -0.006114 | -0.018990 | -0.018990 | -0.020914 | -0.174021 | -0.174021 | -0.035334 | -0.010777 | -0.096749 | -0.206295 |
MP3=FULL | -0.017958 | -0.032536 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.018224 | ||||||||||||
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 |