III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CBr2F2 (Methane, dibromodifluoro-)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000510 | -0.012144 | -0.026108 | -0.025280 | -0.065688 | -0.065688 | -0.068570 | -0.845767 | -0.845766 | -0.189272 | -0.022724 | -0.132316 | -0.028757 | -0.149287 |
MP3=FULL | -0.061501 | -0.115629 | |||||||||||||
B2PLYP=FULL | -0.003622 | -0.020006 | -0.020847 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.063026 | -0.021032 | 0.060916 | -0.015051 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |