III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)
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 | -0.015913 | -0.030954 | -0.010378 | -0.035270 | -0.035270 | -0.037581 | -0.173786 | -0.173786 | -0.069546 | -0.122911 | -0.021431 | -0.123106 | -0.025715 | -0.137889 |
MP3=FULL | -0.032895 | -0.035139 | -0.122821 | -0.019111 | -0.119690 | |||||||||||
MP4=FULL | -0.014799 | -0.033425 | -0.175580 | -0.019503 | -0.121512 | -0.023744 | -0.070107 | |||||||||
B2PLYP=FULL | -0.000315 | -0.004773 | -0.009269 | -0.003110 | -0.010492 | -0.010492 | -0.011169 | -0.049729 | -0.049729 | -0.020484 | -0.035412 | -0.006410 | -0.036108 | -0.007682 | -0.040288 | |
Coupled Cluster | CCSD=FULL | -0.032628 | -0.064422 | -0.122627 | -0.018885 | -0.119232 | -0.022981 | -0.134571 | ||||||||
CCSD(T)=FULL | -0.033252 | -0.123951 | -0.019373 | -0.121144 | -0.023557 | -0.136536 | ||||||||||
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 |