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 S2 (Sulfur diatomic)

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000889 -0.010379 -0.025896 -0.006121 -0.021056 -0.021056 -0.022379 -0.240705 -0.240705 -0.040796 -0.332807 -0.056729 -0.012935 -0.069614 -0.118180 -0.014646 -0.073730 -0.119268 -0.108042 -0.200401 -0.204389 -0.423325 -0.660949 -0.084499 -0.015163 -0.075353
MP3=FULL         -0.019585   -0.023539       -0.326813 -0.055062 -0.011545 -0.066943           -0.196373         -0.013664 -0.072705
MP4=FULL   -0.009637     -0.019907       -0.239593   -0.330166   -0.011849 -0.068579   -0.013583 -0.072751     -0.199263         -0.014090 -0.074399
B2PLYP=FULL -0.000286 -0.003163 -0.007877 -0.001872 -0.006389 -0.006389 -0.006789 -0.069381 -0.069391 -0.012309 -0.096393 -0.016793 -0.003970 -0.020890   -0.004488 -0.022063     -0.058905         -0.004643 -0.022531
Quadratic configuration interaction QCISD(T)=FULL         -0.019818           -0.329489   -0.011795 -0.068334   -0.013506 -0.072493     -0.198700         -0.014012 -0.074136
QCISD(TQ)=FULL         -0.019736   -0.021049       -0.328959   -0.011728 -0.068054 -0.117213 -0.013410 -0.072195 -0.118148             -0.013913 -0.073836
Coupled Cluster CCSD=FULL         -0.019310         -0.037052 -0.326173 -0.054816 -0.011377 -0.066694 -0.115182 -0.013012 -0.070831 -0.116254   -0.195957         -0.013503 -0.072456
CCSD(T)=FULL         -0.019819           -0.329451 -0.055906 -0.011795 -0.068307 -0.117582 -0.013497 -0.072464 -0.118670 -0.104614 -0.198651 -0.202710 -0.423341 -0.662702   -0.014003 -0.074106
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ