III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For FOOF (Perfluoroperoxide)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000274 | -0.007353 | -0.007353 | -0.004166 | -0.008949 | -0.008949 | -0.010589 | -0.074589 | -0.074589 | -0.023466 | -0.067801 | -0.008281 | -0.050294 | -0.121031 | -0.009355 | -0.057269 |
MP3=FULL | -0.008037 | -0.035726 | |||||||||||||||
Coupled Cluster | CCSD=FULL | -0.007913 | -0.022637 | -0.049022 | -0.056127 | ||||||||||||
CCSD(T)=FULL | -0.008046 | -0.069238 | -0.007401 | -0.049600 | -0.123590 | -0.008426 | -0.056689 | ||||||||||
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 |