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 MgF2 (Magnesium fluoride)

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.016342 -0.007171 -0.009132 -0.004696 -0.010476 -0.010476 -0.013055 -0.164322 -0.164322 -0.021021 -0.106273 -0.007441 -0.045909 -0.094170 -0.009576 -0.054542 -0.099712
MP3=FULL         -0.010027   -0.037751                    
MP4=FULL   -0.006870     -0.010340       -0.166002     -0.007144 -0.046884   -0.009355 -0.056204  
Coupled Cluster CCSD=FULL         -0.010105           -0.108225 -0.006991 -0.046042 -0.096468 -0.009162 -0.055388 -0.102334
CCSD(T)=FULL         -0.010329           -0.109396 -0.007134 -0.046945 -0.097847 -0.009363 -0.056335 -0.103701
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ