III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CNH2+ (N-protonated hydrogen isocyanide)
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 | -0.000598 | -0.003373 | -0.003373 | -0.002417 | -0.007506 | -0.007814 | -0.008091 | -0.036620 | -0.036943 | -0.014266 | -0.004351 | -0.026515 | -0.055656 | -0.004964 | -0.031380 | -0.056720 |
MP3=FULL | -0.007254 | -0.010035 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 1.286427 | -0.003933 | -0.026902 | -0.057960 | -0.004533 | -0.032146 | -0.059079 | |||||||||
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 |