III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AlH3+ (aluminum trihydride 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-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.007773 | -0.004447 | -0.009231 | -0.003363 | -0.008174 | -0.008546 | -0.009698 | -0.124132 | -0.124586 | -0.013904 | -0.004794 | -0.065321 | -0.044525 | -0.006717 | -0.071984 | -0.057507 |
MP3=FULL | -0.008198 | -0.010522 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.008483 | -0.004858 | -0.067357 | -0.047108 | -0.006888 | -0.074092 | -0.059609 | |||||||||
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-pVTZ | aug-cc-pVQZ |