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 Li2+ (lithium diatomic cation)

Energies in Hartree
Methods with standard basis sets
cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.022729
cc-pV(T+d)Z