III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C2H6+ (ethane 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000947 | -0.003236 | -0.003236 | -0.002590 | -0.009280 | -0.010209 | -0.010304 | -0.036901 | -0.037766 | -0.015604 | -0.033941 | -0.005301 | -0.031816 | -0.056838 | -0.005921 | -0.037234 | -0.058186 |
MP3=FULL | -0.009196 | -0.011437 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.009204 | -0.035773 | -0.004980 | -0.033010 | -0.059808 | -0.005596 | -0.038925 | -0.044565 | |||||||||
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 |