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 CFBr3 (fluorotribromomethane)

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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000514 -0.013646 -0.034810 -0.034906 -0.091312 -0.091312 -0.094676 -1.221580 -1.221580 -0.269220 -0.231853 -0.028731 -0.165871 -0.036583 -0.186212
MP3=FULL         -0.085399   -0.088663       -0.200181 -0.025175 -0.146434    
MP4=FULL   -0.012930     -0.088498       -1.151730     -0.027180 -0.160231    
B2PLYP=FULL -0.000159 -0.004102 -0.010587 -0.010262 -0.027901 -0.027901 -0.028885 -0.358276 -0.358276 -0.082495 -0.068472 -0.008788 -0.049490 -0.011150 -0.055276
Quadratic configuration interaction QCISD(T)=FULL         -0.087725             -0.026666 -0.155828    
Coupled Cluster CCSD=FULL         -0.085827         -0.250537 -0.207981 -0.025446 -0.150604    
CCSD(T)=FULL         -0.087661           -0.213478 -0.026638 -0.155583    
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 aug-cc-pVDZ aug-cc-pVTZ