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 As(CH3)3 (trimethyl arsine)


Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.009194 -0.016788 -0.018462 -0.053807 -0.055653 -0.056766 -0.441847 -0.019454 -0.106644
MP3=FULL       -0.050948   -0.074534      
Coupled Cluster CCSD(T)=FULL       -0.052946          
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* cc-pVDZ cc-pVTZ