III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2ClCHO (chloroacetaldehyde)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001006 | -0.009474 | -0.016953 | -0.006386 | -0.022267 | -0.022798 | -0.023836 | -0.104878 | -0.105398 | -0.043976 | -0.013254 | -0.077610 |
MP3=FULL | -0.021010 | -0.033636 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.021240 | -0.012077 | -0.077459 | |||||||||
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 |