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 C3H3 (cyclopropenyl 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001237 -0.004835 -0.004835 -0.003852 -0.014145 -0.014642 -0.014919 -0.055511 -0.056038 -0.021292 -0.050618 -0.007112 -0.044944 -0.008183 -0.052578
MP3=FULL         -0.014006   -0.014791       -0.053089 -0.006715 -0.046394    
MP4=FULL   -0.004643     -0.014037       -0.058632     -0.006687 -0.046615 -0.007750 -0.054398
B2PLYP=FULL -0.000375 -0.001453 -0.001453 -0.001155 -0.004192 -0.004334 -0.004417 -0.015909 -0.016070 -0.006247 -0.014514 -0.002132 -0.013093 -0.002451 -0.015263
Quadratic configuration interaction QCISD(T)=FULL         -0.013996             -0.006645 -0.046523 -0.007701 -0.054766
QCISD(TQ)=FULL         -0.013997   -0.012070         -0.006633 -0.046918 -0.007688 -0.053123
Coupled Cluster CCSD=FULL         -0.013841         -0.021136 -0.053016 -0.006548 -0.046156 -0.007593 -0.054357
CCSD(T)=FULL         -0.014003           -0.053363 -0.006647 -0.046535 -0.007702 -0.054777
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 aug-cc-pVDZ aug-cc-pVTZ