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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 BrO (Bromine monoxide)


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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000077 -0.005061 -0.011846 -0.011659 -0.029657 -0.029657 -0.030845 -0.412201 -0.412201 -0.090136 -0.082537 -0.009859 -0.057479   -0.012391 -0.063230
MP3=FULL         -0.027777   -0.051194       -0.072195 -0.008669 -0.051075      
MP4=FULL   -0.004796     -0.028727       -0.389235     -0.009275 -0.055514   -0.011801 -0.061105
B2PLYP=FULL -0.000026 -0.001510 -0.003598 -0.003410 -0.009064 -0.009064 -0.009413 -0.120806 -0.120806 -0.027644 -0.024298 -0.003011 -0.017137   -0.003777 -0.018781
Coupled Cluster CCSD=FULL         -0.027837           -0.074711 -0.008713 -0.052368 -0.102373 -0.011083 -0.057758
CCSD(T)=FULL         -0.028444           -0.076542 -0.009107 -0.054050   -0.011570 -0.059487
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ