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 CH2OOH (CH2OOH radical)

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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000509 -0.004212 -0.004212 -0.003355 -0.009530 -0.010008 -0.010633 -0.055593 -0.056000 -0.020699 -0.006685 -0.040899 -0.007718 -0.047037
MP3=FULL         -0.009081   -0.024179              
Coupled Cluster CCSD(T)=FULL         -0.009062           -0.006125 -0.015162 -0.007137 -0.047441
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ