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 C3H6S3 (1,3,5-Trithiane)

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 -0.003177 -0.021006 -0.044633 -0.013966 -0.047787 -0.048973 -0.051006 -0.417537 -0.418439 -0.093482 -0.138538 -0.028868 -0.156167 -0.035024 -0.177511
MP3=FULL         -0.045052   -0.048199       -0.138178 -0.026054 -0.152889    
MP4=FULL   -0.019595     -0.045873             -0.026714 -0.157183 -0.032890  
B2PLYP=FULL -0.000996 -0.006418 -0.013546 -0.004254 -0.014354 -0.014695 -0.015311 -0.120227 -0.120498 -0.027786 -0.040537 -0.008769 -0.046266 -0.010607 -0.052338
Quadratic configuration interaction QCISD(T)=FULL         -0.045598             -0.026492   -0.032590  
Coupled Cluster CCSD=FULL         -0.044633         -0.087415 -0.137922 -0.025712      
CCSD(T)=FULL         -0.045592           -0.139939 -0.026480      
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