III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For F2CCCF2 (tetrafluoroallene)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001362 | -0.012512 | -0.012512 | -0.008323 | -0.024834 | -0.024834 | -0.026703 | -0.131842 | -0.131842 | -0.161393 | -0.119271 | -0.015708 | -0.096562 | -0.018863 | -0.111664 |
MP3=FULL | -0.023858 | -0.025721 | -0.165640 | -0.122782 | -0.014529 | -0.097148 | ||||||||||
MP4=FULL | -0.011708 | -0.024108 | -0.135133 | -0.166509 | -0.014591 | -0.097463 | -0.017733 | -0.113630 | ||||||||
B2PLYP=FULL | -0.000410 | -0.003677 | -0.003677 | -0.002448 | -0.007290 | -0.007290 | -0.007826 | -0.037300 | -0.037300 | -0.045863 | -0.033770 | -0.004596 | -0.027804 | -0.005527 | -0.032064 | |
Coupled Cluster | CCSD=FULL | -0.023689 | -0.164982 | -0.122627 | -0.014302 | -0.096593 | -0.017396 | -0.112798 | ||||||||
CCSD(T)=FULL | -0.023964 | -0.166340 | -0.123270 | -0.014489 | -0.097382 | -0.017611 | -0.113564 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |