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 CCl3+ (Trichloromethyl 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) cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000788 -0.014842 -0.037483 -0.009563 -0.035601 -0.035601 -0.037437 -0.166459 -0.166459 -0.071213 -0.021007 -0.116041 -0.126427
MP3=FULL         -0.032720   -0.040189            
Coupled Cluster CCSD(T)=FULL         -0.033231                
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