III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SeF6 (Selenium hexafluoride)
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 | -0.000571 | -0.015627 | -0.023878 | -0.020489 | -0.057900 | -0.057900 | -0.062087 | -0.482780 | -0.146867 | -0.177286 | -0.025588 | -0.134974 | -0.034483 | -0.159018 | |
MP3=FULL | -0.054857 | -0.059043 | -0.166898 | -0.023143 | -0.127123 | |||||||||||
MP4=FULL | -0.014399 | -0.056702 | -0.467300 | -0.023709 | -0.131631 | -0.032323 | -0.155098 | |||||||||
B2PLYP=FULL | -0.000179 | -0.004563 | -0.007123 | -0.006075 | -0.017725 | -0.017725 | -0.018944 | -0.141203 | -0.141203 | -0.044824 | -0.051063 | -0.007598 | -0.039331 | -0.010222 | -0.046097 | |
Coupled Cluster | CCSD=FULL | -0.055415 | -0.169499 | -0.023076 | -0.128131 | |||||||||||
CCSD(T)=FULL | -0.056756 | -0.171743 | -0.023674 | -0.130337 | ||||||||||||
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 |