III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3CBr3 (1,1,1-tribromoethane)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000968 | -0.013518 | -0.034855 | -0.035325 | -0.093925 | -0.094535 | -0.097587 | -1.221571 | -1.222053 | -0.273849 | -0.232323 | -0.029675 | -0.171269 | -0.038074 | -0.195901 |
MP3=FULL | -0.088070 | -0.152732 | ||||||||||||||
MP4=FULL | -0.012910 | -0.091221 | -1.152873 | -0.028175 | -0.038168 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.088491 | ||||||||||||||
CCSD(T)=FULL | 77.062830 | |||||||||||||||
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 |