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 BeN (Beryllium mononitride)

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 -0.000404 -0.002361 -0.002361 -0.001826 -0.038061 -0.006568 -0.006847 -0.064201 -0.033032 -0.010972 -0.029800 -0.002778 -0.020437 -0.049191 -0.003665 -0.024762 -0.049907
MP3=FULL         0.025155   -0.012326                    
MP4=FULL   -0.002361     -0.006663       -0.035258     -0.002656 -0.021199   -0.003536 -0.026105  
Coupled Cluster CCSD=FULL         -0.006550           -0.032008 -0.002592 -0.020940 -0.052033 -0.003458 -0.025840 -0.052795
CCSD(T)=FULL         -0.006612           -0.032122 -0.002627 -0.021095 -0.052410 -0.003480 -0.026006 -0.053171
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