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 NaF (sodium fluoride)

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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.039258 -0.003604 -0.004674 -0.002946 -0.005239 -0.005239 -0.006458 -0.150329 -0.150329 -0.016077 -0.092629 -0.004260 -0.024675 -0.044594 -0.006070 -0.027324 -0.057923 -0.226685 -0.337459
MP3=FULL         -0.004955   -0.033105       -0.092809 -0.004058 -0.025103         -0.231204 -0.342035
MP4=FULL   -0.003415     -0.005190       -0.152133     -0.004186 -0.025647   -0.006028 -0.028503   -0.232568 -0.346325
B2PLYP=FULL -0.013110 -0.001158 -0.001489 -0.000961 -0.001678 -0.001678 -0.002104 -0.045583 -0.045583 -0.005074 -0.028423 -0.001316 -0.007541   -0.001962 -0.008427   -0.067088 -0.099846
Quadratic configuration interaction QCISD(T)=FULL         -0.005186             -0.004178 -0.025713   -0.006104 -0.028685   -0.232571 -0.346158
QCISD(TQ)=FULL         -0.005161   -0.006446         -0.004169 -0.025686 -0.046670 -0.006117 -0.028689 -0.060112    
Coupled Cluster CCSD=FULL         -0.005069         -0.016511 -0.094384 -0.004117 -0.025329 -0.046153 -0.006032 -0.028287 -0.060791 -0.231841 -0.342348
CCSD(T)=FULL         -0.005180           -0.095913 -0.004175 -0.025703 -0.046649 -0.006105 -0.028681 -0.061388 -0.232545 -0.346084
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 cc-pCVDZ cc-pCVTZ