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 KH (Potassium hydride)


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 -0.000841 -0.002061 -0.000009 -0.000079 -0.000079 -0.000083 -0.106973 -0.107025 -0.000978
MP3=FULL       -0.036778   -0.000269      
Coupled Cluster CCSD(T)=FULL       -0.000076          
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p)