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 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000987 | -0.005655 | -0.012943 | -0.003330 | -0.010528 | -0.010528 | -0.011339 | -0.123803 | -0.123803 | -0.018534 | -0.005976 | -0.039489 | -0.051795 | -0.006632 | -0.040616 | -0.052037 |
MP3=FULL | -0.010339 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.010225 | -0.005734 | -0.039707 | -0.052376 | -0.006386 | -0.040848 | -0.052615 | |||||||||
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 |