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 BrF (Bromine monofluoride)

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000072 -0.005160 -0.011967 -0.011634 -0.029164 -0.029164 -0.030471 -0.412072 -0.412072 -0.087064 -0.463656 -0.082870 -0.009953 -0.058103 -0.112323 -0.012532 -0.063469 -0.114323 -0.013301 -0.066700
MP3=FULL         -0.027473   -0.055959       -0.415053 -0.072391 -0.008784 -0.051766         -0.011852 -0.059727
MP4=FULL   -0.004803     -0.028262       -0.389080   -0.438165   -0.009288 -0.055863   -0.011848 -0.061053   -0.012589 -0.064112
B2PLYP=FULL -0.000022 -0.001649 -0.003623 -0.003403 -0.008903 -0.008903 -0.009286 -0.120747 -0.120747 -0.026773 -0.135913 -0.024343 -0.003024 -0.017180   -0.003799 -0.018804   -0.004028 -0.019722
Quadratic configuration interaction QCISD(T)=FULL         -0.028097           -0.431652   -0.009181 -0.054640   -0.011705 -0.059759   -0.012437 -0.062776
Coupled Cluster CCSD=FULL         -0.027492         -0.081375 -0.427089 -0.074771 -0.008797 -0.052915 -0.103901 -0.011228 -0.058030 -0.105779 -0.011933 -0.061062
CCSD(T)=FULL         -0.028090           -0.431529 -0.076613 -0.009180 -0.054586 -0.106177 -0.011697 -0.059702 -0.108052 -0.012426 -0.062721
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ