III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH5N3 (Guanidine)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001060 | -0.007065 | -0.007065 | -0.004881 | -0.015171 | -0.016093 | -0.016658 | -0.075307 | -0.076054 | -0.035458 | -0.069056 | -0.009871 | -0.059159 | -0.011443 | -0.069276 | -0.119234 | |
MP3=FULL | -0.014572 | -0.034631 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.014561 | -0.071849 | -0.009092 | -0.095151 | -0.083150 | -0.010641 | -0.069743 | -0.163064 | |||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |