III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
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 | -0.000986 | -0.011459 | -0.018965 | -0.007585 | -0.024629 | -0.025194 | -0.026889 | -0.124225 | -0.124675 | -0.048937 | -0.015557 | -0.091051 |
MP3=FULL | -0.023190 | -0.049191 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.023409 | -0.014177 | -0.050288 | |||||||||
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 |