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 Ne+ (Neon atom cation)

Energies in Hartree
Methods with standard basis sets
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL                   -0.023589 -0.023589 -0.016916         -0.012945  
MP3=FULL       -0.001205   -0.001571                        
MP4=FULL -0.001659 -0.001659 -0.000777 -0.001234 -0.001234 -0.001601 -0.018662 -0.018662 -0.002981 -0.023893 -0.023893 -0.017182 -0.001758 -0.012312 -0.032533 -0.001908 -0.012744 -0.032614
Coupled Cluster CCSD=FULL -0.001645 -0.001645 -0.000760 -0.001206 -0.001206 -0.001571 -0.018608 -0.018608 -0.002944 -0.023793 -0.023793 -0.017130 -0.001735 -0.012239 -0.032377 -0.001880 -0.012667 -0.032459
CCSD(T)=FULL -0.001654 -0.001654 -0.000767   -0.001220 -0.001586 -0.018654 -0.018654 -0.002966 -0.023888 -0.023888 -0.017174            
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ