III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SiF3+ (Silicon trifluoride cation)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003214 | -0.011993 | -0.018528 | -0.007775 | -0.019241 | -0.019241 | -0.021897 | -0.179555 | -0.179555 | -0.041231 | -0.084408 | -0.014188 | -0.096059 | -0.139627 | -0.017219 | -0.104805 | -0.147507 |
MP3=FULL | -0.018555 | -0.021232 | -0.085469 | -0.013445 | -0.095858 | |||||||||||||
MP4=FULL | -0.011383 | -0.019034 | -0.181015 | -0.013593 | -0.097326 | -0.016741 | -0.106338 | |||||||||||
B2PLYP=FULL | -0.001041 | -0.003630 | -0.005661 | -0.002356 | -0.005816 | -0.005816 | -0.006599 | -0.051865 | -0.051865 | -0.012384 | -0.024369 | -0.004271 | -0.028345 | -0.005178 | -0.030857 | |||
Coupled Cluster | CCSD=FULL | -0.018590 | -0.040970 | -0.085533 | -0.013330 | -0.095914 | -0.016387 | -0.104997 | ||||||||||
CCSD(T)=FULL | -0.018999 | -0.086385 | -0.013616 | -0.097293 | -0.016742 | -0.106350 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |