III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Be2+ (Beryllium diatomic cation)
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-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000882 | -0.001630 | -0.001630 | -0.001771 | -0.006559 | -0.006559 | -0.006694 | -0.029521 | -0.029521 | -0.005618 | -0.001490 | -0.016146 | -0.039705 | -0.001639 | -0.040158 | -0.016146 |
MP3=FULL | -0.006926 | -0.007303 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.006914 | -0.043765 | -0.044255 | |||||||||||||
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-pVQZ | cc-pV(T+d)Z |