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 PN (Phosphorus 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001494 -0.007699 -0.015181 -0.004778 -0.014631 -0.014631 -0.015657 -0.142551 -0.142551 -0.029838 -0.189927 -0.046876 -0.008964 -0.053460 -0.081036 -0.010486 -0.057582 -0.082292 -0.115575 -0.374043 -0.374500 -0.011252 -0.059802
MP3=FULL         -0.013800   -0.020105                         -0.376134 -0.376606    
MP4=FULL                                       -0.379188 -0.379632    
B2PLYP=FULL -0.000474 -0.002357 -0.004662 -0.001457 -0.004460 -0.004460 -0.004770 -0.041321 -0.041321 -0.009021 -0.055323 -0.013763 -0.002757 -0.016050   -0.003233 -0.017264     -0.107268 -0.107411 -0.003471 -0.017910
Quadratic configuration interaction QCISD(T)=FULL         -0.013931           -0.190134   -0.008302 -0.053596   -0.009873 -0.057894     -0.378298 -0.378748 -0.010661 -0.060196
Coupled Cluster CCSD=FULL         -0.013547         -0.028381 -0.187881 -0.046597 -0.008013 -0.052401 -0.080964 -0.009557 -0.056717 -0.082261   -0.374728 -0.375164 -0.010331 -0.059023
CCSD(T)=FULL         -0.013944           -0.190101 -0.047419 -0.008313 -0.053602 -0.082571 -0.009884 -0.057902 -0.083871   -0.378237 -0.378688 -0.010671 -0.060205
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ