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 Ge- (Germanium anion)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000089 -0.003123 -0.009650 -0.011120 -0.029235 -0.029235 -0.029745 -0.394431 -0.394431 -0.088464 -0.440844 -0.138497 -0.008055 -0.056282 -0.072683 -0.009291 -0.058668 -0.073299 -0.009607 -0.059301
MP4=FULL   -0.003068     -0.029775       -0.378070       -0.007944 -0.055777   -0.009235 -0.058089      
B2PLYP=FULL -0.000034 -0.000957 -0.003083 -0.003391 -0.009808 -0.009808 -0.009947 -0.119448 -0.119448 -0.029160 -0.133418 -0.041718 -0.002613 -0.017446   -0.002997 -0.018155   -0.003096 -0.018342
Quadratic configuration interaction QCISD(T)=FULL         -0.029451           -0.406225   -0.007719 -0.052104   -0.008948 -0.054286   -0.009251 -0.054859
Coupled Cluster CCSD=FULL         -0.028404         -0.082953 -0.399581 -0.119767 -0.007246 -0.049619 -0.063292 -0.008386 -0.051764 -0.063843 -0.008671 -0.052332
CCSD(T)=FULL         -0.029397           -0.405768 -0.121918 -0.007698 -0.051879 -0.065597 -0.008913 -0.054053 -0.066162 -0.009215 -0.054625
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ