III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C4H6O2 (Crotonic Acid)
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 | -0.001962 | -0.010299 | -0.010299 | -0.007482 | -0.024921 | -0.025952 | -0.026773 | -0.112204 | -0.113014 | -0.047389 | -0.102425 | -0.014559 | -0.089394 | -0.016924 |
MP3=FULL | -0.024318 | -0.044405 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.024364 | -0.106989 | -0.013533 | -0.040061 | -0.015873 | |||||||||
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 |