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 CH2CHCHCH2 (1,3-Butadiene)

Energies in Hartree
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001755 -0.006570 -0.006570 -0.005272 -0.018996 -0.020013 -0.020333 -0.074087 -0.074891 -0.029283 -0.067763 -0.009964 -0.061946 -0.011163 -0.072677
MP3=FULL         -0.018865   -0.030137                
MP4=FULL                           -0.010599 -0.076061
Coupled Cluster CCSD(T)=FULL         -0.018843           -0.071457 -0.009351 -0.064265 -0.010540  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ