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 NH2F (monofluoroamine)

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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000227 -0.003597 -0.003597 -0.002171 -0.005235 -0.005581 -0.006156 -0.037329 -0.037637 -0.013061 -0.004434 -0.026788 -0.060560 -0.030293
MP3=FULL         -0.004840   -0.022794              
Coupled Cluster CCSD(T)=FULL         -0.004826               -0.080734  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVTZ