III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)
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 | -0.001025 | -0.015890 | -0.030886 | -0.010345 | -0.034749 | -0.035138 | -0.037510 | -0.173432 | -0.173840 | -0.070156 | -0.122847 | -0.021521 | -0.124703 | -0.026184 | -0.140479 |
MP3=FULL | -0.032377 | -0.035070 | -0.122749 | -0.019201 | -0.121378 | |||||||||||
MP4=FULL | -0.014786 | -0.032913 | -0.175623 | -0.019592 | -0.123248 | -0.024204 | -0.139802 | |||||||||
B2PLYP=FULL | -0.000308 | -0.004764 | -0.009245 | -0.003098 | -0.010327 | -0.010438 | -0.011132 | -0.049608 | -0.049727 | -0.020610 | -0.035381 | -0.006427 | -0.036512 | -0.007808 | -0.040945 | |
Coupled Cluster | CCSD=FULL | -0.032139 | -0.065220 | -0.122591 | -0.018983 | -0.120960 | -0.023439 | |||||||||
CCSD(T)=FULL | -0.032751 | -0.123889 | -0.122885 | -0.024020 | ||||||||||||
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 |