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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 HCl+ (hydrogen 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 aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.000125 -0.004246 -0.011571 -0.002609 -0.009708 -0.010048 -0.010635 -0.048833 -0.049023 -0.019309 -0.006111 -0.033409 -0.062425 -0.063272 -0.104097
MP3=FULL         -0.009067   -0.011832                
Coupled Cluster CCSD(T)=FULL                         -0.061589 -0.062441  
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 aug-cc-pVQZ cc-pV(T+d)Z