III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)
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 | -0.001028 | -0.015885 | -0.030894 | -0.010349 | -0.034763 | -0.035147 | -0.037475 | -0.173437 | -0.173840 | -0.070104 | -0.122852 | -0.021510 | -0.124687 | -0.026136 | -0.140491 |
MP3=FULL | -0.032389 | -0.035038 | -0.122754 | -0.019189 | -0.121348 | |||||||||||
MP4=FULL | -0.014782 | -0.175620 | -0.019580 | -0.123216 | -0.024156 | -0.158612 | ||||||||||
B2PLYP=FULL | -0.000309 | -0.004763 | -0.009247 | -0.003100 | -0.010331 | -0.010441 | -0.011122 | -0.049609 | -0.049727 | -0.020595 | -0.035382 | -0.006424 | -0.036506 | -0.007793 | -0.040950 | |
Coupled Cluster | CCSD=FULL | -0.032152 | -0.065147 | -0.122595 | -0.018972 | -0.120933 | -0.023391 | |||||||||
CCSD(T)=FULL | -0.032766 | -0.123894 | -0.019457 | -0.122857 | -0.023972 | |||||||||||
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 |