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 Ga (Gallium atom)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000409 -0.002713 -0.008987 -0.012074 -0.023921 -0.023921 -0.024039 -0.410153 -0.410153 -0.073663 -0.446543 -0.141510 -0.006883 -0.045135 -0.074114 -0.007759 -0.045945 -0.074527 -0.007980 -0.046149
MP4=FULL   -0.002625     -0.026067       -0.398310       -0.007001 -0.046217   -0.007904 -0.046998      
B2PLYP=FULL -0.000409 -0.000834 -0.002920 -0.003821 -0.008405 -0.008405 -0.008439 -0.126135 -0.126135 -0.025247 -0.137284 -0.043038 -0.002293 -0.014184   -0.002568 -0.014424   -0.002637 -0.014484
Quadratic configuration interaction QCISD(T)=FULL         -0.025941           -0.410475   -0.006770 -0.042233   -0.007623 -0.042937   -0.007836 -0.043111
Coupled Cluster CCSD=FULL         -0.024853         -0.071304 -0.401723 -0.120207 -0.006288 -0.039857 -0.063441 -0.007076 -0.040545 -0.063807 -0.007274 -0.040715
CCSD(T)=FULL         -0.025873           -0.409742 -0.122525 -0.006739 -0.041964 -0.065994 -0.007586 -0.042667 -0.066365 -0.007798 -0.042841
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ