III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CCl2- (dichloromethylene anion)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000283 | -0.010266 | -0.025129 | -0.006540 | -0.023842 | -0.023842 | -0.025224 | -0.115718 | -0.115718 | -0.045334 | -0.013709 | -0.077573 | -0.150612 | -0.016136 | -0.083249 |
MP3=FULL | -0.021932 | -0.043553 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.022232 | -0.012156 | -0.075046 | -0.149311 | -0.014519 | -0.080783 | |||||||||
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 |