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 HCCH- (acetylene 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
Moller Plesset perturbation MP2=FULL -0.000666 -0.003068 -0.003068 -0.002412 -0.008865 -0.009162 -0.009438 -0.036383 -0.036651 -0.012078 -0.042404 -0.033252 -0.004263 -0.027394 -0.053953 -0.004828 -0.062750  
MP3=FULL         -0.008787   -0.009344       -0.044173 -0.034911 -0.004007 -0.028240        
MP4=FULL   -0.002950     -0.008805       -0.038364   -0.044618   -0.003969 -0.028314   -0.004523 -0.034192  
B2PLYP=FULL -0.000202 -0.000922 -0.000922 -0.000723 -0.002635 -0.002719 -0.002795 -0.010423 -0.010505 -0.003555 -0.012220 -0.009533 -0.001278 -0.007995   -0.001450 -0.009901  
Quadratic configuration interaction QCISD(T)=FULL         -0.008789           -0.044482   -0.003947 -0.028269   -0.004496 -0.034204  
Coupled Cluster CCSD=FULL         -0.008684         -0.011933 -0.044006 -0.034854 -0.003889 -0.028046 -0.056222 -0.004432 -0.035233  
CCSD(T)=FULL         -0.008793           -0.044472 -0.035085 -0.003949 -0.028273 -0.056791 -0.004503 -0.035537 -0.059594
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