III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BeO+ (Beryllium monoxide cation)
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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000373 | -0.002368 | -0.002368 | -0.001680 | -0.006348 | -0.006348 | -0.006733 | -0.033123 | -0.033123 | -0.011302 | -0.030019 | -0.002849 | -0.019472 | -0.050453 | -0.004260 | -0.025085 | -0.051391 | -0.019472 |
MP3=FULL | -0.006409 | -0.009437 | |||||||||||||||||
MP4=FULL | -0.002320 | -0.006466 | -0.035163 | -0.002709 | -0.019929 | -0.004133 | -0.026245 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.006396 | -0.032087 | -0.002668 | -0.019747 | -0.053203 | -0.004134 | -0.026113 | -0.054220 | ||||||||||
CCSD(T)=FULL | -0.006458 | -0.032202 | -0.002704 | -0.019939 | -0.053605 | -0.004134 | -0.026275 | -0.054617 | |||||||||||
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 | cc-pV(T+d)Z |