III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C6N4 (Tetracyanoethylene)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003293 | -0.017021 | -0.017021 | -0.012913 | -0.044633 | -0.044633 | -0.046474 | -0.187654 | -0.187654 | -0.088429 | -0.170771 | -0.023178 | -0.145953 |
MP3=FULL | -0.043836 | -0.065631 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.043742 | -0.021474 | |||||||||||
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 |