III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3OCH2 (methoxymethyl radical)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000863 | -0.005060 | -0.005060 | -0.003645 | -0.011956 | -0.012838 | -0.013282 | -0.055462 | -0.056182 | -0.021893 | -0.007332 | -0.044309 | -0.008560 | -0.051210 |
MP3=FULL | -0.011701 | -0.023711 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.011705 | -0.006845 | -0.045089 | -0.008059 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |