III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C2Cl6 (hexachloroethane)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001282 | -0.030327 | -0.075825 | -0.019862 | -0.071849 | -0.071848 | -0.075998 | -0.333921 | -0.333921 | -0.146146 | -0.198929 | -0.042275 | -0.234523 | -0.051869 | -0.259831 | -2.058244 |
MP3=FULL | -0.065979 | -0.090207 | |||||||||||||||
MP4=FULL | -0.028185 | -0.067964 | -0.047678 | -0.254836 | |||||||||||||
B2PLYP=FULL | -0.000395 | -0.009200 | -0.022796 | -0.006014 | -0.021484 | -0.021484 | -0.022730 | -0.096171 | -0.096171 | -0.043271 | -0.058169 | -0.012778 | -0.069420 | -0.015633 | -0.076537 | ||
Coupled Cluster | CCSD=FULL | -0.065507 | -0.131926 | -0.193313 | -0.045650 | -0.248484 | |||||||||||
CCSD(T)=FULL | -0.067005 | -0.196398 | -0.037784 | -0.227417 | -0.047125 | -0.248750 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVTZ |