III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For P- (Phosphorus atom 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 | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000155 | -0.005705 | -0.012853 | -0.003342 | -0.010432 | -0.010432 | -0.011213 | -0.123779 | -0.123779 | -0.018678 | -0.006098 | -0.039366 | -0.051519 | -0.006731 | -0.040540 | -0.051797 |
MP3=FULL | -0.010024 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.010042 | -0.005680 | -0.039399 | -0.052000 | -0.006327 | -0.040569 | -0.052253 | |||||||||
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 | aug-cc-pVQZ |