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 C3H7NH3+ (n-propylamine, protonated)

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 -0.001671 -0.006783 -0.006783 -0.005220 -0.017658 -0.019433 -0.019702 -0.074551 -0.075954 -0.035991 -0.068665 -0.010649 -0.063838 -0.012197 -0.075191
MP3=FULL         -0.017349   -0.019402       -0.071729 -0.010052 -0.065635    
MP4=FULL   -0.006488     -0.017411       -0.079117     -0.010013 -0.066050 -0.011550  
B2PLYP=FULL -0.000503 -0.002022 -0.002022 -0.001553 -0.005209 -0.005718 -0.005797 -0.021289 -0.021707 -0.010414 -0.019641 -0.003158 -0.018473 -0.003617 -0.021694
Quadratic configuration interaction QCISD(T)=FULL         -0.017371             -0.009960 -0.065919 -0.011491 -0.078243
Coupled Cluster CCSD=FULL         -0.017182         -0.036347 -0.071638     -0.011337 -0.077679
CCSD(T)=FULL         -0.017376           -0.072069 -0.009960 -0.065927 -0.011492  
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