III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3CHBrCH3 (i-propyl bromide)
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 | -0.001421 | -0.008352 | -0.015372 | -0.014902 | -0.042135 | -0.043463 | -0.044543 | -0.450553 | -0.451587 | -0.110712 | -0.016142 | -0.094913 |
MP3=FULL | -0.040061 | -0.065585 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.040837 | -0.015076 | -0.090795 | |||||||||
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 |