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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 HBr (hydrogen bromide)


Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.003233 -0.009991 -0.010235 -0.026446 -0.026984 -0.027548 -0.394115 -0.081479 -0.008044 -0.045952 -0.081127 -0.010233 -0.050343
MP3=FULL       -0.024760   -0.038410              
Coupled Cluster CCSD=FULL       -0.024856       -0.075733   -0.041005     -0.045056
CCSD(T)=FULL       -0.025394         -0.007488 -0.042573   -0.009609 -0.046662
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ