III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NH+ (imidogen 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-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000152 | -0.001642 | -0.001642 | -0.001040 | -0.002528 | -0.002641 | -0.002800 | -0.017789 | -0.017925 | -0.006419 | -0.001764 | -0.011196 | -0.027310 | -0.001908 | -0.027573 | -0.011196 |
MP3=FULL | -0.002407 | -0.003941 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.002347 | -0.028256 | -0.028534 | |||||||||||||
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-pVQZ | cc-pV(T+d)Z |