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 C4H3ClO (Furan, 2-chloro)

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
Moller Plesset perturbation MP2=FULL -0.001953 -0.013015 -0.020546 -0.009338 -0.032958 -0.033469 -0.034864 -0.143126 -0.143614 -0.060541 -0.112863 -0.018455 -0.109190 -0.022029
MP3=FULL         -0.031590   -0.033485       -0.115365 -0.016853 -0.109201  
MP4=FULL   -0.012307     -0.031973       -0.147261     -0.017041 -0.110348 -0.020574
B2PLYP=FULL -0.000592 -0.003911 -0.006162 -0.002800 -0.009789 -0.009935 -0.010349 -0.041010 -0.041157 -0.017781 -0.032479 -0.005524 -0.031932 -0.006588
Quadratic configuration interaction QCISD(T)=FULL         -0.031780             -0.016934 -0.109673 -0.020437
Coupled Cluster CCSD=FULL         -0.031296         -0.058021 -0.115210 -0.016576 -0.108762 -0.020023
CCSD(T)=FULL         -0.031787           -0.116244 -0.016734 0.099014 -0.020419
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