return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 NH2CH2NH2 (diaminomethane)


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 -0.000873 -0.005227 -0.005227 -0.003674 -0.011384 -0.012463 -0.012844 -0.056105 -0.057005 -0.026278 -0.051738 -0.007606 -0.045184 -0.008731 -0.052993
MP4=FULL   -0.004960     -0.010997       -0.058937     -0.007060 -0.046246 -0.008171 -0.054700
Coupled Cluster CCSD=FULL         -0.010850           -0.053599 -0.006939 -0.045782 -0.008028 -0.054188
CCSD(T)=FULL         -0.010969           -0.053902 -0.007023 -0.046157 -0.008128 -0.054605
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