III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BrNO (Nitrosyl bromide)
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 | -0.000304 | -0.006834 | -0.013650 | -0.012556 | -0.032800 | -0.032800 | -0.034211 | -0.431739 | -0.431739 | -0.096362 | -0.011976 | -0.070678 | -0.014678 | -0.078635 |
MP3=FULL | -0.030508 | -0.054877 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.031227 | -0.010992 | -0.067491 | -0.013641 | -0.075514 | |||||||||
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 |