III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NF+ (nitrogen monofluoirde 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-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000209 | -0.003537 | -0.003537 | -0.002111 | -0.005014 | -0.005014 | -0.005730 | -0.036819 | -0.036819 | -0.011898 | -0.003920 | -0.024432 | -0.058645 | -0.059420 | -0.024432 |
MP3=FULL | -0.004674 | -0.009507 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.004603 | -0.060172 | -0.060969 | ||||||||||||
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-pVQZ | cc-pV(T+d)Z |