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You are here: Calculated > Energy > Correlation > Full vs Frozen core energies

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For C4F6 (perfluorobutadiene)


Methods with standard basis sets
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
Moller Plesset perturbation MP2=FULL -0.001839 -0.017974 -0.017974 -0.011872 -0.034948 -0.034948 -0.037869 -0.188653 -0.188653 -0.068866 -0.170553 -0.022329 -0.137984 -0.027218
MP3=FULL         -0.033503   -0.091808              
Coupled Cluster CCSD(T)=FULL         -0.033809           -0.176163 -0.020596   -0.025315
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