return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 KF (Potassium Fluoride)


Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p)
Moller Plesset perturbation MP2=FULL -0.003843 -0.005419 -0.001017 -0.002113 -0.002113 -0.002481 -0.125903 -0.125903 -0.005802
MP3=FULL       -0.001859   -0.044214      
Coupled Cluster CCSD(T)=FULL       -0.001893          
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p)