return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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 HOCO (Hydrocarboxyl radical)

Energies in Hartree
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL   -0.005178 -0.005178 -0.003296 -0.009914 -0.010057 -0.010689 -0.055793 -0.055906 -0.021430 -0.067326 -0.050931 -0.006491 -0.039579 -0.087067 -0.007597 -0.045888 -0.088564 -0.039579 -0.108444 -0.007916 -0.048140
MP3=FULL         -0.009496   -0.010274       -0.069332 -0.052609 -0.006021 -0.039994             -0.007447  
MP4=FULL   -0.004905     -0.009538       -0.057437   -0.069639   -0.006001 -0.039962   -0.007107 -0.046703       -0.007421 -0.049147
B2PLYP=FULL -0.000150 -0.001528 -0.001528 -0.000973 -0.002914 -0.002955 -0.003139 -0.015803 -0.015836 -0.006190 -0.019166 -0.014444 -0.001904 -0.011435   -0.002233 -0.013216       -0.002326 -0.013850
Quadratic configuration interaction QCISD(T)=FULL         -0.009490   -0.010265       -0.069557   -0.005964 -0.039948   -0.007062 -0.046716       -0.007376 -0.049155
Coupled Cluster CCSD=FULL         -0.009396         -0.021267 -0.068983 -0.052499 -0.005898 -0.039645 -0.089422 -0.006986 -0.046444       -0.007296  
CCSD(T)=FULL         -0.009495           -0.069555 -0.052765 -0.005968 -0.039967 -0.090206 -0.007066 -0.046742 -0.091769     -0.007380 -0.049180
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ daug-cc-pVDZ daug-cc-pVTZ