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 HOBr+ (Hypobromous acid 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 -0.000125 -0.005227 -0.012058 -0.012025 -0.029597 -0.029729 -0.030826 -0.411300 -0.411439 -0.089818 -0.083316 -0.010272 -0.059075 -0.111711 -0.013000 -0.066041 -0.114447
MP4=FULL   -0.004913     -0.028865       -0.389081     -0.009626 -0.056966   -0.012297 -0.063718  
Coupled Cluster CCSD=FULL         -0.027998           -0.075301 -0.009086 -0.053944 -0.103460 -0.011616 -0.060556 -0.106004
CCSD(T)=FULL         -0.028623           -0.077213 -0.009493 -0.055622 -0.105759 -0.012105 -0.062211 -0.108516
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