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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 NaCl+ (sodium chloride cation)


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) cc-pVDZ cc-pVTZ cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.038577 -0.005246 -0.012929 -0.004086 -0.011650 -0.011650 -0.012356 -0.178922 -0.178922 -0.026928 -0.006953 -0.043385 -0.073868 -0.114225
MP3=FULL         -0.010851   -0.012910              
Coupled Cluster CCSD(T)=FULL                         -0.073952  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ cc-pV(T+d)Z