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 Ca+ (Calcium atom cation)

Energies in Hartree
Methods with standard basis sets
6-31G* 6-31+G**
Moller Plesset perturbation MP3=FULL -0.000098 -0.000580
6-31G* 6-31+G**