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 FClH+ (Chlorine fluoride, Cl-protonated)

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 -0.000243 -0.006284 -0.013715 -0.003835 -0.012557 -0.012913 -0.013901 -0.068046 -0.068257 -0.026095 -0.119008 -0.044569 -0.008544 -0.047185 -0.094400 -0.010237 -0.051289 -0.095879 -0.010770 -0.053250
MP3=FULL         -0.011542   -0.012847       -0.117062 -0.043840 -0.007629 -0.045399         -0.009765 -0.051530
MP4=FULL   -0.005770     -0.011666       -0.068292   -0.118137   -0.007738 -0.046029   -0.009397 -0.050202   -0.009912 -0.052179
B2PLYP=FULL -0.000075 -0.001882 -0.004106 -0.001147 -0.003741 -0.003840 -0.004129 -0.019463 -0.019525 -0.007733 -0.034348 -0.012857 -0.002552 -0.013869   -0.003054 -0.015032   -0.003211 -0.015590
Quadratic configuration interaction QCISD(T)=FULL         -0.011621           -0.117908   -0.007703 -0.045924   -0.009356 -0.050089   -0.009871 -0.052064
QCISD(TQ)=FULL         -0.011584           -0.117715       -0.094552 -0.009310 -0.050462 -0.095516   -0.052139
Coupled Cluster CCSD=FULL         -0.011362         -0.023776 -0.116503 -0.043631 -0.007480 -0.045054 -0.092571 -0.009103 -0.049192 -0.094037 -0.009607 -0.051164
CCSD(T)=FULL         -0.011621           -0.117896 -0.044216 -0.007702 -0.045921 -0.094014 -0.009353 -0.050086 -0.095496 -0.009868 -0.052061
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