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 SeCl (Selenium monochloride)

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000150 -0.007827 -0.022102 -0.013958 -0.041584 -0.041584 -0.042946 -0.426410 -0.426410 -0.114318 -0.096302 -0.014863 -0.081294 -0.145813 -0.017649 -0.086630 -0.147909
MP3=FULL         -0.038925   -0.040243       -0.083060 -0.012977 -0.072515        
MP4=FULL   -0.007344     -0.040367       -0.406964     -0.013848 -0.078456   -0.016642 -0.083637  
B2PLYP=FULL -0.000052 -0.002381 -0.006735 -0.004165 -0.012936 -0.012936 -0.013340 -0.125835 -0.125835 -0.035529 -0.028698 -0.004592 -0.024470   -0.005436 -0.026013  
Quadratic configuration interaction QCISD(T)=FULL         -0.040091             -0.013668 -0.076647   -0.016396 -0.081691  
QCISD(TQ)=FULL         -0.039877   -0.041217         -0.013518 -0.075637 -0.138093 -0.016186 -0.081833  
Coupled Cluster CCSD=FULL         -0.039027         -0.105418 -0.086072 -0.013043 -0.074085 -0.134068 -0.015640 -0.079057 -0.136024
CCSD(T)=FULL         -0.040071           -0.088457 -0.013660 -0.076542 -0.137398 -0.016375 -0.081578 -0.139374
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ