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 BGa (Boron Gallium)

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 -0.001882 -0.004264 -0.010728 -0.014761 -0.030715 -0.030715 -0.031327 -0.429031 -0.429031 -0.087867 -0.157062 -0.009189 -0.058532 -0.100134 -0.010582 -0.061641 -0.103095
MP3=FULL         -0.030564           -0.124265            
MP4=FULL   -0.004171     -0.032800       -0.418596     -0.009266 -0.059783   -0.010670 -0.062853  
B2PLYP=FULL 0.053408 -0.001389 -0.003492 -0.004985 -0.010777 -0.010777 -0.010979 -0.132057 -0.132057 -0.029946 -0.047590 -0.003030 -0.018078   -0.003464 -0.018971  
Quadratic configuration interaction QCISD(T)=FULL         -0.032823             -0.008956 -0.055023   -0.010293 -0.057865  
QCISD(TQ)=FULL         -0.032498   -0.033141         -0.008642 -0.052730 -0.094964 -0.009923 -0.058766 -0.095785
Coupled Cluster CCSD=FULL         -0.031244         -0.084417 -0.136582 -0.008303 -0.052260   -0.009551 -0.055042 -0.091895
CCSD(T)=FULL         -0.032753           -0.139142 -0.008898 -0.054684   -0.010225 -0.057519 -0.094875
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