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 HCl- (hydrogen chloride anion)

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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.000000 -0.004292 -0.011631 -0.002596 -0.009742 -0.009767 -0.010324 -0.048600 -0.048630 -0.019257 -0.094135 -0.026793 -0.005881 -0.032643 -0.062136 -0.007202 -0.035821 -0.063655 -0.103589 -0.007519 -0.036771
MP3=FULL         -0.008878   -0.027144                            
B2PLYP=FULL 0.000000 -0.001318 -0.003514 -0.000800 -0.002939 -0.002944 -0.003109 -0.014026 -0.014031 -0.005762 -0.027341 -0.007872 -0.001788 -0.009733   -0.002170 -0.010615     -0.002270 -0.010897
Quadratic configuration interaction QCISD(T)=FULL         -0.009010           -0.092388   -0.005211 -0.031486   -0.006514 -0.034634     -0.006824 -0.035604
Coupled Cluster CCSD=FULL         -0.008807         -0.017027 -0.091200 -0.025684 -0.005036 -0.030759 -0.059851 -0.006282 -0.033878 -0.061330   -0.006590 -0.034837
CCSD(T)=FULL         5.216737           -0.092362 -0.026100 -0.005207 -0.031465 -0.060990 -0.006503 -0.034612     -0.006814 -0.035582
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ