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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 C4H7NO (Ethoxyacetonitrile)


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
Moller Plesset perturbation MP2=FULL -0.002045 -0.010145 -0.010145 -0.007565 -0.025593 -0.026837 -0.027733 -0.111891 -0.112898 -0.049883 -0.102434 -0.014689 -0.089745
MP3=FULL         -0.025092   -0.041884            
MP4=FULL   -0.009667     -0.025158       -0.117272     -0.013749 -0.092433
Coupled Cluster CCSD=FULL         -0.024809                
CCSD(T)=FULL         -0.025099                
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