III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H8 (1-pentyne)
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 | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002234 | -0.008288 | -0.008288 | -0.006698 | -0.024130 | -0.025575 | -0.026015 | -0.092933 | -0.094139 | -0.040595 | -0.085193 | -0.012798 | -0.077931 | -0.014729 |
MP3=FULL | -0.023927 | -0.035133 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.023972 | |||||||||||||
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 | aug-cc-pVDZ |