III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
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 | -0.001039 | -0.015920 | -0.030951 | -0.010364 | -0.034792 | -0.035184 | -0.037417 | -0.173498 | -0.173903 | -0.070161 | -0.122879 | -0.021549 | -0.124847 | -0.026175 | -0.140495 |
MP3=FULL | -0.032420 | -0.034981 | -0.122782 | -0.019225 | -0.121515 | |||||||||||
MP4=FULL | -0.014819 | -0.032969 | -0.175702 | -0.019628 | -0.123412 | -0.024214 | ||||||||||
B2PLYP=FULL | -0.000314 | -0.004771 | -0.009262 | -0.003102 | -0.010337 | -0.010449 | -0.011104 | -0.049626 | -0.049744 | -0.020617 | -0.035390 | -0.006435 | -0.036552 | -0.007806 | -0.040966 | |
Coupled Cluster | CCSD=FULL | -0.032185 | -0.065213 | -0.122621 | -0.019011 | -0.121100 | -0.023433 | |||||||||
CCSD(T)=FULL | -0.032795 | -0.123916 | -0.019494 | -0.123023 | -0.024015 | |||||||||||
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 |