III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CF3CH2Cl (2,2,2-Trifluoroethyl chloride)
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 | -0.000996 | -0.013347 | -0.020830 | -0.008648 | -0.027161 | -0.027545 | -0.029618 | -0.143213 | -0.143562 | -0.054936 | -0.017551 | -0.103905 |
MP3=FULL | -0.025537 | -0.056234 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.025771 | -0.015995 | -0.103200 | |||||||||
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 |