III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For GeF2 (Germanium difluoride)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000973 | -0.007708 | -0.014179 | -0.019614 | -0.040103 | -0.040103 | -0.043110 | -0.432293 | -0.432293 | -0.122832 | -0.173751 | -0.013762 | -0.086683 | -0.139826 | -0.016927 | -0.096080 | -0.148530 |
MP4=FULL | -0.007247 | -0.040966 | -0.417805 | -0.013223 | -0.085331 | -0.016410 | -0.094334 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.039603 | -0.117608 | -0.155826 | -0.012510 | -0.079283 | -0.130701 | -0.015500 | -0.087980 | -0.138139 | ||||||||
CCSD(T)=FULL | -0.040799 | -0.158186 | -0.013035 | -0.081739 | -0.133411 | -0.016143 | -0.090442 | -0.140884 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |