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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 C7H14 (cycloheptane)


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 aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.003351 -0.011806 -0.011806 -0.009647 -0.034023 -0.036471 -0.036997 -0.130862 -0.132850 -0.065807 -0.120038 -0.018501 -0.112730 -0.021862 -0.136421
MP4=FULL   -0.011311     -0.033800             -0.032794   -0.000788  
Coupled Cluster CCSD=FULL         -0.033360           -0.125631 -0.017076      
CCSD(T)=FULL         -0.040524           -0.056923 -0.017316      
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