III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH6N3+ (guanidinium)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001191 | -0.007188 | -0.007188 | -0.004960 | -0.015580 | -0.016662 | -0.017182 | -0.075751 | -0.076681 | -0.037062 | -0.069515 | -0.010348 | -0.061273 | -0.011867 | -0.070888 |
MP3=FULL | -0.014696 | -0.024911 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.014997 | -0.072343 | -0.009601 | -0.062625 | -0.011097 | -0.038938 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |