III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H7 (cyclopentenyl radical)
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 | -0.002206 | -0.008298 | -0.008298 | -0.006675 | -0.019273 | -0.025377 | -0.025796 | -0.088301 | -0.094272 | -0.041089 | -0.012626 | -0.078191 | -0.014652 | -0.098237 |
MP3=FULL | -0.028881 | -0.034797 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | 2.665981 | -0.011799 | -0.056277 | -0.013785 | -0.096534 | |||||||||
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 |