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 CHFCHCl ((E)-1-chloro-2-fluoroethene)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000934 -0.009532 -0.017017 -0.006400 -0.022034 -0.022399 -0.023566 -0.105097 -0.105433 -0.040795 -0.163259 -0.078222 -0.013142 -0.077207 -0.015433 -0.086848
MP3=FULL         -0.020812   -0.022324       -0.162491 -0.079013 -0.011858      
MP4=FULL   -0.008916     -0.021093       -0.107216   -0.164359   -0.012047 -0.077080 -0.014319 -0.087261
B2PLYP=FULL -0.000283 -0.002859 -0.005096 -0.001917 -0.006553 -0.006657 -0.006999 -0.030079 -0.030179 -0.012022 -0.047082 -0.022512 -0.003930 -0.022605 -0.004613 -0.025337
Quadratic configuration interaction QCISD(T)=FULL         -0.021001           -0.164011   -0.011974 -0.076889 -0.014223  
Coupled Cluster CCSD=FULL         -0.020632         -0.038175 -0.162178 -0.078902 -0.011689   -0.013885 -0.085898
CCSD(T)=FULL         -0.021000           -0.163979 -0.079674 -0.011970 -0.076874 -0.014213 -0.049239
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ