III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C3H3+ (Propargyl 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 | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001221 | -0.004840 | -0.004840 | -0.003876 | -0.014182 | -0.014683 | -0.014999 | -0.055171 | -0.055675 | -0.020615 | -0.007096 | -0.044493 | -0.052409 |
MP3=FULL | -0.014074 | -0.017093 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.014056 | ||||||||||||
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 | aug-cc-pVTZ |