III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H5 (cyclopentadienyl 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 | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002163 | -0.008309 | -0.008309 | -0.006675 | -0.024305 | -0.025128 | -0.025580 | -0.093225 | -0.093968 | -0.038451 | -0.084904 | -0.012372 | -0.076902 | -0.013978 |
MP3=FULL | -0.037012 | ||||||||||||||
MP4=FULL | -0.008012 | -0.024113 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.023701 | -0.088827 | -0.011351 | -0.078644 | -0.012910 | |||||||||
CCSD(T)=FULL | -0.024007 | -0.089429 | -0.011543 | -0.079339 | |||||||||||
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 | aug-cc-pVDZ |