III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NH2CH2NH2 (diaminomethane)
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 | -0.000873 | -0.005227 | -0.005227 | -0.003674 | -0.011384 | -0.012463 | -0.012844 | -0.056105 | -0.057005 | -0.026278 | -0.051738 | -0.007606 | -0.045184 | -0.008731 | -0.052993 |
MP4=FULL | -0.004960 | -0.010997 | -0.058937 | -0.007060 | -0.046246 | -0.008171 | -0.054700 | |||||||||
Coupled Cluster | CCSD=FULL | -0.010850 | -0.053599 | -0.006939 | -0.045782 | -0.008028 | -0.054188 | |||||||||
CCSD(T)=FULL | -0.010969 | -0.053902 | -0.007023 | -0.046157 | -0.008128 | -0.054605 | ||||||||||
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 |