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 LiK (Lithium Potassium)


Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP
Moller Plesset perturbation MP2=FULL -0.014810 -0.001465 -0.003444 -0.000370 -0.000727 -0.000727 -0.000785 -0.120133 -0.120133 -0.002977 -0.045013
MP3=FULL         -0.000695   -0.001016        
Coupled Cluster CCSD(T)=FULL         -0.000703           -0.050807
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP