III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2BrF (Methane, bromofluoro-)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000473 | -0.006806 | -0.013699 | -0.013010 | -0.034415 | -0.034825 | -0.036100 | -0.431859 | -0.432214 | -0.096665 | -0.099621 | -0.012601 | -0.074178 | -0.015633 | -0.083723 |
MP3=FULL | -0.032320 | -0.033978 | -0.089851 | -0.011220 | -0.068051 | |||||||||||
MP4=FULL | -0.006430 | -0.033341 | -0.409574 | -0.011888 | -0.072703 | -0.014925 | -0.082314 | |||||||||
B2PLYP=FULL | -0.000143 | -0.002031 | -0.004145 | -0.003824 | -0.010464 | -0.010582 | -0.010954 | -0.126404 | -0.126508 | -0.029502 | -0.029158 | -0.003815 | -0.021941 | -0.004728 | -0.024658 | |
Coupled Cluster | CCSD=FULL | -0.032419 | -0.090421 | -0.092449 | -0.011264 | -0.069346 | -0.014113 | -0.078755 | ||||||||
CCSD(T)=FULL | -0.033064 | -0.094384 | -0.011694 | -0.071164 | -0.014645 | -0.080622 | ||||||||||
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 |