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 C6H5- (phenyl anion)

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 -0.002605 -0.009963 -0.009963 -0.008030 -0.029011 -0.029784 -0.030393 -0.111817 -0.112493 -0.045775 -0.101689 -0.014526 -0.090580 -0.016426 -0.108529
MP4=FULL   -0.009576     -0.028767       -0.117612     -0.013619 -0.093497 -0.015512  
Coupled Cluster CCSD=FULL         -0.028344           -0.106403 -0.013332 -0.092915 -0.015186  
CCSD(T)=FULL         -0.028687           -0.107110 -0.013534 -0.093635 -0.015409  
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