III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)
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 | -0.001966 | -0.022950 | -0.030694 | -0.014411 | -0.040308 | -0.040307 | -0.044876 | -0.290886 | -0.290885 | -0.083532 | -0.027981 | -0.159662 |
MP3=FULL | -0.038227 | -0.098358 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.004673 | |||||||||||
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 |