III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.004093 | -0.015404 | -0.015404 | -0.012555 | -0.044667 | -0.046002 | -0.047156 | -0.168697 | -0.169884 | -0.075345 | -0.153674 | -0.022752 | -0.140138 |
MP3=FULL | -0.044063 | -0.066704 | ||||||||||||
MP4=FULL | -0.014806 | -0.043309 | -0.177587 | -0.021417 | -0.143267 | |||||||||
Coupled Cluster | CCSD=FULL | -0.043609 | -0.160702 | -0.020898 | ||||||||||
CCSD(T)=FULL | -0.044006 | -0.152489 | -0.021252 | |||||||||||
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 |