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 C3H6O (Acetone enol)

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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001440 -0.006817 -0.006817 -0.005076 -0.017047 -0.018087 -0.018540 -0.074619 -0.075422 -0.031262 -0.089205 -0.068267 -0.009984 -0.060730 -0.011450 -0.071014
MP3=FULL         -0.016685   -0.018185       -0.092422 -0.071123 -0.009373 -0.062214    
MP4=FULL   -0.006488     -0.016766       -0.078339       -0.009350 -0.062540    
B2PLYP=FULL -0.000435 -0.002029 -0.002029 -0.001509 -0.005035 -0.005333 -0.005465 -0.021284 -0.021524 -0.009091 -0.025582 -0.019495 -0.002961 -0.017592 -0.003396 -0.020506
Quadratic configuration interaction QCISD(T)=FULL         -0.016715           -0.093019   -0.009299 -0.062434 -0.010745 -0.065204
Coupled Cluster CCSD=FULL         -0.016524         -0.031192 -0.092156 -0.071028 -0.009168 -0.061910 -0.010599 -0.073013
CCSD(T)=FULL         -0.014375           -0.093008 -0.071456 -0.009300 -0.062440    
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 aug-cc-pVDZ aug-cc-pVTZ