III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CF3OF (Trifluoromethylhypofluorite)
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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000608 | -0.010971 | -0.010971 | -0.006677 | -0.017175 | -0.017175 | -0.019263 | -0.112904 | -0.112904 | -0.038121 | -0.102237 | -0.013019 | -0.079455 | -0.015660 | -0.090823 | -0.079455 |
MP3=FULL | -0.016086 | -0.049423 | -0.104524 | -0.011926 | -0.079118 | ||||||||||||
MP4=FULL | -0.010156 | -0.016289 | -0.114707 | -0.011961 | -0.079256 | -0.014596 | |||||||||||
B2PLYP=FULL | -0.000179 | -0.003194 | -0.003195 | -0.001943 | -0.004993 | -0.004993 | -0.005587 | -0.031758 | -0.031758 | -0.010925 | -0.028791 | -0.003767 | -0.022743 | -0.004539 | -0.025926 | ||
Coupled Cluster | CCSD=FULL | -0.015980 | -0.037356 | -0.104315 | -0.011741 | -0.078545 | -0.014322 | ||||||||||
CCSD(T)=FULL | -0.016167 | -0.104796 | -0.011888 | -0.079218 | -0.014498 | ||||||||||||
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 | cc-pV(T+d)Z |