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+ (Propargyl cation)

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) cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001221 -0.004840 -0.004840 -0.003876 -0.014182 -0.014683 -0.014999 -0.055171 -0.055675 -0.020615 -0.007096 -0.044493 -0.052409
MP3=FULL         -0.014074   -0.017093            
Coupled Cluster CCSD(T)=FULL         -0.014056                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVTZ