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 BeH2+ (Beryllium dihydride cation)


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 -0.000459 -0.000812 -0.000812 -0.000871 -0.003305 -0.003420 -0.003597 -0.014746 -0.014864 -0.002515 -0.013160 -0.000880 -0.006912 -0.021270 -0.001299 -0.012894 -0.022167
MP4=FULL   -0.000850     -0.003531       -0.016565     -0.000899 -0.007388   -0.001356 -0.014288  
Coupled Cluster CCSD=FULL         -0.003481           -0.014797 -0.000862 -0.007195 -0.023295 -0.001300 -0.014005 -0.024270
CCSD(T)=FULL         -0.003536           -0.014878 -0.000886 -0.007315 -0.023522 -0.001330 -0.014153 -0.024501
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