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 BeH2 (beryllium dihydride)

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.000348 -0.000772 -0.000772 -0.000818 -0.003511 -0.003659 -0.003729 -0.014916 -0.015165 -0.002968 -0.013302 -0.000973 -0.008141 -0.022205 -0.001531 -0.014791 -0.023128   -0.031574 -0.041124
MP3=FULL         -0.003695   -0.004857                          
MP4=FULL   -0.000788     -0.003781       -0.016812     -0.000964 -0.008663   -0.001546 -0.016311        
Coupled Cluster CCSD=FULL         -0.003681           -0.014942 -0.000936 -0.008543 -0.024283 -0.001505 -0.016178 -0.025293      
CCSD(T)=FULL         -0.003721           -0.014993 -0.000957 -0.008651 -0.024487 -0.001535 -0.016305 -0.025501 -0.008651 -0.034969 -0.044466
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ