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 S2F10 (disulphur decafluoride)

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 -0.002706 -0.031393 -0.047059 -0.019626 -0.055740 -0.055740 -0.062132 -0.430783 -0.430783 -0.112958 -0.232718 -0.038383 -0.211313 -0.050890  
MP3=FULL         -0.052832   -0.059235       -0.234409 -0.035402 -0.208303    
B2PLYP=FULL -0.000811 -0.009242 -0.014009 -0.005782 -0.016427 -0.016427 -0.018250 -0.122641 -0.122641 -0.033128 -0.066152 -0.011283 -0.061180 -0.014936 -0.069344
Quadratic configuration interaction QCISD(T)=FULL                         -0.195640    
Coupled Cluster CCSD=FULL         -0.052429           -0.233777 -0.034884      
CCSD(T)=FULL                     -0.235561 -0.035523 -0.208267    
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