III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For COHCl (Formyl chloride)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000541 | -0.007782 | -0.015221 | -0.004989 | -0.017423 | -0.017589 | -0.018568 | -0.086186 | -0.086370 | -0.035205 | -0.010591 | -0.061487 | -0.120196 | -0.012490 | -0.068203 | -0.122369 |
MP3=FULL | -0.016268 | -0.026707 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.016441 | -0.009583 | -0.060780 | -0.011447 | -0.067844 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |