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 AsH3+ (Arsine cation)

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 -0.000585 -0.003684 -0.010546 -0.012317 -0.034018 -0.036090 -0.036714 -0.383316 -0.385094 -0.103944 -0.431009 -0.099756 -0.010717 -0.057033 -0.078277 -0.012708 -0.062907 -0.090211 -0.013173 -0.066778
MP3=FULL         -0.032425   -0.047522                          
B2PLYP=FULL -0.000227 -0.001128 -0.003310 -0.003764 -0.011037 -0.011655 -0.011840 -0.114685 -0.115227 -0.033116 -0.128941 -0.030036 -0.003383 -0.017375   -0.003990 -0.019027   -0.004131 -0.020162
Quadratic configuration interaction QCISD(T)=FULL         -0.034071   -0.036774       -0.400453   -0.010291 -0.052779   -0.012185 -0.058088   -0.012626 -0.061607
Coupled Cluster CCSD=FULL         -0.033697         -0.097453 -0.394942 -0.086775 -0.009844 -0.050914 -0.073798 -0.011561 -0.055959   -0.011983 -0.059459
CCSD(T)=FULL         -0.034030           -0.400156 -0.089112 -0.010271 -0.052637 -0.075957 -0.012159 -0.057940 -0.081221 -0.012598 -0.061458
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