III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SO2F2 (Sulfuryl fluoride)
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 | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001404 | -0.013241 | -0.021219 | -0.008164 | -0.024722 | -0.024722 | -0.026801 | -0.195762 | -0.195762 | -0.053691 | -0.098218 | -0.017068 | -0.090421 | -0.022227 | -0.101052 | |
MP3=FULL | -0.023532 | -0.049294 | |||||||||||||||
Coupled Cluster | CCSD=FULL | -0.023284 | -0.052310 | -0.088897 | -0.099910 | ||||||||||||
CCSD(T)=FULL | -0.023671 | -0.099617 | -0.015872 | -0.090074 | -0.021021 | 0.025318 | -0.187678 | ||||||||||
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 | aug-cc-pVQZ |