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 C2H4O+ (ethylene oxide 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000919 -0.004952 -0.004952 -0.003547 -0.011753 -0.012455 -0.012912 -0.055389 -0.055988 -0.022063 -0.066283 -0.050749 -0.007005 -0.043740 -0.085460 -0.008258 -0.050741 -0.087324 -0.008507 -0.052556
MP3=FULL         -0.011486   -0.012653       -0.068590 -0.052860 -0.006589 -0.044705         -0.008072  
MP4=FULL   -0.004736     -0.011525       -0.058050   -0.069046   -0.006558 -0.044869   -0.007782 -0.052416   -0.008029 -0.054371
B2PLYP=FULL -0.000277 -0.001471 -0.001471 -0.001054 -0.003475 -0.003675 -0.003808 -0.015774 -0.015955 -0.006412 -0.018969 -0.014471 -0.002078 -0.012656   -0.002453 -0.014645   -0.002526 -0.015160
Quadratic configuration interaction QCISD(T)=FULL         -0.011502           -0.068971   -0.006527 -0.044810   -0.007754 -0.052374   -0.008000 -0.054324
Coupled Cluster CCSD=FULL         -0.011366         -0.021936 -0.068325 -0.052747 -0.006429 -0.044416   -0.007646     -0.007888  
CCSD(T)=FULL         -0.011508           -0.068963 -0.053064 -0.006530 -0.044820 -0.089183 -0.007758 -0.052384 -0.115919 -0.008004 -0.054334
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 daug-cc-pVDZ daug-cc-pVTZ