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 BrONO2 (Bromine nitrate)

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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000548 -0.010641 -0.017528 -0.015177 -0.038845 -0.038845 -0.041267 -0.468931 -0.468931 -0.114113 -0.134568 -0.016717 -0.099214 -0.020848 -0.113606
MP3=FULL         -0.036490   -0.038882       -0.125639 -0.015020 -0.093596    
MP4=FULL   -0.009953     -0.037237       -0.447098     -0.015454 -0.097161 -0.019509 -0.111620
B2PLYP=FULL -0.000161 -0.003147 -0.005261 -0.004453 -0.011743 -0.011743 -0.012454 -0.136847 -0.136847 -0.034533 -0.038999 -0.005003 -0.029142 -0.006234 -0.033218
Quadratic configuration interaction QCISD(T)=FULL         -0.037014             -0.015299 -0.096062 -0.019307 -0.110517
QCISD(TQ)=FULL         -0.027830   -0.040075         -0.012937      
Coupled Cluster CCSD=FULL         -0.036362           -0.127820 -0.014862 -0.094228 -0.018766 -0.108886
CCSD(T)=FULL         -0.037024           -0.129932 -0.015310 -0.096060 -0.019312 -0.107258
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 aug-cc-pVDZ aug-cc-pVTZ