III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3CHCH (1-propenyl radical)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001185 | -0.004778 | -0.004778 | -0.003801 | -0.014015 | -0.014891 | -0.015118 | -0.055288 | -0.056001 | -0.022098 | -0.050677 | -0.007366 | -0.045951 | -0.083889 | -0.008294 | -0.054105 | -0.085927 |
MP4=FULL | -0.004612 | -0.013938 | -0.058623 | -0.006958 | -0.077297 | -0.007878 | -0.056554 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.013648 | -0.053043 | -0.006753 | -0.046829 | -0.007648 | -0.055634 | |||||||||||
CCSD(T)=FULL | -0.013825 | -0.053393 | -0.006870 | -0.047268 | -0.007777 | -0.056118 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |