III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BH+ (boron monohydride 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-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000385 | -0.001032 | -0.001032 | -0.001048 | -0.003702 | -0.003819 | -0.003903 | -0.016161 | -0.016196 | -0.003290 | -0.001062 | -0.008912 | -0.021922 | -0.022352 | -0.008912 |
MP3=FULL | -0.003836 | -0.004251 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.003789 | -0.023552 | -0.024004 | ||||||||||||
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-pVQZ | cc-pV(T+d)Z |