III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For HNS (Sulfur imide)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000674 | -0.006955 | -0.014733 | -0.004276 | -0.014114 | -0.014284 | -0.015127 | -0.138955 | -0.139107 | -0.029584 | -0.008963 | -0.047721 | -0.010442 | -0.052227 |
MP3=FULL | -0.013178 | -0.020337 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.013227 | -0.008140 | -0.047110 | -0.009610 | -0.051774 | |||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |