III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3OCl (methyl hypochlorite)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000589 | -0.007861 | -0.015321 | -0.005114 | -0.017496 | -0.018036 | -0.019034 | -0.086256 | -0.086706 | -0.035714 | -0.010938 | -0.062430 |
MP3=FULL | -0.016382 | -0.027375 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.016473 | -0.009901 | -0.061784 | |||||||||
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 |