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 C5H5- (cylopentadienyl 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) cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.002260 -0.008397 -0.008397 -0.006762 -0.024458 -0.025249 -0.025644 -0.093469 -0.094199 -0.038506 -0.012482 -0.076753 -0.090763 -0.076753
MP3=FULL         -0.024144   -0.059838              
Coupled Cluster CCSD(T)=FULL         -0.024218                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z