III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AsO (Arsenic monoxide)
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 | -0.000430 | -0.005717 | -0.012510 | -0.014143 | -0.037515 | -0.037515 | -0.039006 | -0.401721 | -0.401721 | -0.113289 | -0.011587 | -0.064955 | -0.014229 | -0.072003 |
MP3=FULL | -0.035791 | -0.037253 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.037384 | -0.010925 | -0.061007 | -0.013504 | -0.067662 | |||||||||
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 |