III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C2H7+ (Ethane, protonated)
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 | -0.000858 | -0.003113 | -0.003113 | -0.002529 | -0.008931 | -0.010199 | -0.010282 | -0.036449 | -0.037474 | -0.014919 | -0.033813 | -0.005394 | -0.032425 | -0.057000 | -0.006012 | -0.037533 | -0.058281 |
MP3=FULL | -0.008859 | -0.011417 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.008856 | -0.035631 | -0.005072 | -0.033685 | -0.059985 | -0.005692 | -0.039242 | ||||||||||
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 |