III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For FO+ (fluorine monoxide cation)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000103 | -0.003517 | -0.003517 | -0.001900 | -0.004217 | -0.004217 | -0.004991 | -0.036861 | -0.036861 | -0.011315 | -0.003859 | -0.024712 | -0.059979 | 0.065113 | -0.060769 | -0.024712 |
MP3=FULL | -0.003833 | -0.009480 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.003794 | -0.061190 | -0.061971 | |||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z |