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 CH2BrCH2Br (Ethane, 1,2-dibromo-)

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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000961 -0.010012 -0.023992 -0.024177 -0.064903 -0.065744 -0.067422 -0.826520 -0.827211 -0.185912 -0.929126 -0.165847 -0.021308 -0.124328 -0.027008 -0.143083
B2PLYP=FULL -0.000294 -0.003023 -0.007305 -0.007122 -0.019783 -0.020025 -0.020522 -0.242384 -0.242586 -0.056833 -0.272578 -0.048956 -0.006516 -0.037003 -0.008233 -0.042333
Quadratic configuration interaction QCISD(T)=FULL         -0.062490               -0.019865 -0.118538 -0.025427  
Coupled Cluster CCSD=FULL         -0.061256         -0.173677 -0.855061 -0.150971 -0.019016 -0.115029 -0.024328 -0.133241
CCSD(T)=FULL         -0.062506           -0.863787 -0.154700 -0.019843 -0.118473 -0.025368  
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 aug-cc-pVDZ aug-cc-pVTZ