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 Li+ (Lithium atom 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) 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 -0.000226 -0.000203 -0.000203 -0.000178 -0.000403 -0.000403 -0.000452 -0.012482 -0.012482 -0.001069 -0.012778 -0.012778 -0.012733 -0.000116 -0.010880 -0.013868 -0.000120 -0.010943 -0.013942
MP3=FULL         -0.000379                            
MP4=FULL   -0.000189     -0.000382       -0.014654           -0.012906        
Coupled Cluster CCSD=FULL         -0.000382                 -0.000105 -0.012973        
CCSD(T)=FULL         -0.000382                 -0.000105 -0.012973 -0.016108 -0.000110 -0.013039 -0.016191
STO-3G 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