III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For ClOF3 (Chlorine trifluoride oxide)
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 | -0.125803 | 0.006492 | -0.019969 | -0.010930 | -0.021566 | -0.021566 | -0.023788 | -0.125913 | -0.125913 | -0.046909 | -0.096865 | -0.015456 | -0.087474 | -0.018914 | -0.096516 |
MP3=FULL | -0.020050 | -0.022239 | -0.097215 | -0.013993 | -0.085644 | |||||||||||
MP4=FULL | -0.139230 | -0.019934 | -0.126259 | -0.013925 | -0.085929 | -0.017179 | ||||||||||
B2PLYP=FULL | -0.000117 | -0.003606 | -0.005917 | -0.002163 | -0.006325 | -0.006325 | -0.006971 | -0.035682 | -0.035682 | -0.013710 | -0.027534 | -0.004529 | -0.025351 | -0.005543 | -0.027896 | |
Coupled Cluster | CCSD=FULL | -0.019745 | -0.044574 | -0.096740 | -0.013688 | -0.084915 | -0.017142 | |||||||||
CCSD(T)=FULL | -0.019996 | -0.097513 | -0.013949 | -0.086014 | -0.017353 | |||||||||||
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 |