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 C3O2+ (Carbon suboxide cation)

Energies in Hartree
Methods with standard basis sets
6-31G* 6-31+G** aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL     -0.084560
MP3=FULL -0.020671 -0.029048  
6-31G* 6-31+G** aug-cc-pVTZ