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 CH3COCH3- (acetone anion)

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 -0.001342 -0.006691 -0.006691 -0.004959 -0.016695 -0.017701 -0.018287 -0.074321 -0.075136 -0.031310 -0.067995 -0.009742 -0.059119 -0.011553 -0.044187
MP4=FULL   -0.006385     -0.016435       -0.078044     -0.009113 -0.060767 -0.010904 -0.072137
Coupled Cluster CCSD=FULL         -0.016196           -0.070748 -0.008933 -0.060094 -0.010622  
CCSD(T)=FULL         -0.016381           -0.071166 -0.009055 -0.024263 -0.010817  
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