III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BrOCl (Bromine hypochlorite)
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 | -0.000188 | -0.009545 | -0.023908 | -0.014438 | -0.040037 | -0.040038 | -0.041860 | -0.461572 | -0.461572 | -0.110590 | -0.016068 | -0.091574 | -0.019922 | -0.100281 |
MP3=FULL | -0.037358 | -0.062542 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.038040 | -0.014590 | -0.086867 | -0.018343 | -0.095331 | |||||||||
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 |