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 N2H4+ (hydrazine cation)

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000443 -0.003592 -0.003592 -0.002324 -0.006640 -0.007308 -0.007509 -0.037552 -0.038181 -0.017729 -0.034643 -0.004941 -0.029795 -0.059810 -0.005447 -0.034266 -0.060858
MP3=FULL         -0.006310   -0.007185       -0.035838 -0.004619 -0.030281        
MP4=FULL   -0.003401     -0.006303       -0.039294     -0.004586 -0.030350   -0.005083 -0.035160  
B2PLYP=FULL -0.000131 -0.001061 -0.001061 -0.000685 -0.001946 -0.002138 -0.002195 -0.010654 -0.010841 -0.005104 -0.009845 -0.001451 -0.008596   -0.001599 -0.009851  
Quadratic configuration interaction QCISD(T)=FULL         -0.006286             -0.004565 -0.030294   -0.005060 -0.035088  
QCISD(TQ)=FULL             -0.007145         -0.004561 -0.030292   -0.005054    
Coupled Cluster CCSD=FULL         -0.006221         -0.017877 -0.035738 -0.004511 -0.030063 -0.061576 -0.004997 -0.034827  
CCSD(T)=FULL         -0.006288           -0.035933 -0.004566 -0.030298 -0.062104 -0.005060 -0.035091 -0.063203
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ