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 C4H6O2 (γ–Butyrolactone)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.001995 -0.010349 -0.010349 -0.007557 -0.025213 -0.026294 -0.027174 -0.112407 -0.113286 -0.050892 -0.134827 -0.102678 -0.014672 -0.089242 -0.172637 -0.017647 -0.106287 -0.176926
MP3=FULL         -0.024625   -0.026602         -0.106775 -0.013737          
B2PLYP=FULL -0.000602 -0.003074 -0.003074 -0.002244 -0.007430 -0.007739 -0.007997 -0.032011 -0.032273 -0.014727 -0.038585 -0.029282 -0.004338 -0.025801   -0.005220 -0.030651  
Quadratic configuration interaction QCISD(T)=FULL         -0.024746                          
Coupled Cluster CCSD=FULL         -0.024390         -0.051077 -0.139012 -0.106611 -0.013449 -0.090675   -0.016365    
CCSD(T)=FULL                       -0.107440 -0.013636          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ