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 CHCl2 (dichloromethyl radical)

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 -0.000467 -0.010236 -0.025196 -0.006556 -0.024702 -0.024887 -0.026134 -0.116507 -0.116705 -0.048331 -0.071314 -0.014490 -0.081882 -0.017013 -0.089379
MP3=FULL         -0.022858   -0.024240       -0.069934 -0.012729 -0.078477    
MP4=FULL   -0.009540     -0.023262       -0.117336     -0.013098 -0.080178 -0.015599 -0.087932
B2PLYP=FULL -0.000146 -0.003112 -0.007586 -0.001990 -0.007396 -0.007449 -0.007823 -0.033558 -0.033618 -0.014365 -0.020831 -0.004388 -0.024256 -0.005143 -0.026388
Quadratic configuration interaction QCISD(T)=FULL         -0.023178             -0.013029 -0.079891 -0.015492 -0.087606
Coupled Cluster CCSD=FULL         -0.022672         -0.043657 -0.069841 -0.012611 -0.078280 -0.014988 -0.085932
CCSD(T)=FULL         -0.023168           -0.070869 -0.013018 -0.079850 -0.015471 -0.087563
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