III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For PF6 (Hexafluorophosphate neutral)
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 | -0.002591 | -0.018570 | -0.025505 | -0.011958 | -0.031061 | -0.031061 | -0.034408 | -0.237033 | -0.237033 | -0.063409 | -0.134374 | -0.021837 | -0.125524 | -0.029133 | -0.144039 |
MP3=FULL | -0.029714 | -0.033048 | -0.135931 | -0.020393 | -0.124384 | |||||||||||
MP4=FULL | -0.017272 | -0.030098 | -0.238561 | -0.020469 | -0.126047 | -0.027809 | ||||||||||
B2PLYP=FULL | -0.000795 | -0.005495 | -0.007630 | -0.003534 | -0.009210 | -0.009210 | -0.010167 | -0.067700 | -0.067700 | -0.018671 | -0.038228 | -0.006443 | -0.036428 | -0.008601 | -0.041671 | |
Coupled Cluster | CCSD=FULL | -0.029551 | -0.061947 | -0.135704 | -0.020113 | -0.123907 | -0.027401 | |||||||||
CCSD(T)=FULL | -0.030045 | -0.136691 | 0.010106 | -0.065439 | -0.027817 | |||||||||||
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 |