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 H2F+ (dihydrogen fluoride 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) cc-pVDZ cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.000049 -0.001898 -0.001898 -0.001054 -0.002082 -0.002178 -0.002350 -0.018854 -0.018950 -0.004841 -0.002204 -0.013802 -0.013802
MP3=FULL         -0.001848   -0.005562            
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-pV(T+d)Z