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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 F (Fluorine atom)

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.000000 -0.001777 -0.001777 -0.000936 -0.001768 -0.001768 -0.002092 -0.018446 -0.018446 -0.004297 -0.022840 -0.022840 -0.016757 -0.001916 -0.012013 -0.030742 -0.002041 -0.012418 -0.030815 -0.012013 -0.037098 -0.054685 -0.013973 -0.002082 -0.012546
MP3=FULL   -0.001642 -0.001642 -0.000840 -0.001596 -0.001596 -0.001911 -0.018630 -0.018630 -0.004132 -0.023197   -0.017069 -0.001753 -0.011821   -0.001876 -0.012243           -0.001917 -0.012377
MP4=FULL 0.000000 -0.001649 -0.001649 -0.000859 -0.001621 -0.001621 -0.001939 -0.018619 -0.018619 -0.004154 -0.023220 -0.023220 -0.017100 -0.001756 -0.011840 -0.031334 -0.001887 -0.012259 -0.031400         -0.001927 -0.012393
B2PLYP=FULL 0.000000 -0.000513 -0.000513 -0.000270 -0.000509 -0.000509 -0.000600 -0.005165 -0.005165 -0.001231 -0.006414   -0.004696 -0.000551 -0.003430   -0.000587 -0.003543           -0.000598 -0.003579
Quadratic configuration interaction QCISD(T)=FULL         -0.001608   -0.001919       -0.023210     -0.001749 -0.011831 -0.031315 -0.001875 -0.012248 -0.031382         -0.001915 -0.012382
Coupled Cluster CCSD=FULL 0.000000 -0.001636 -0.001636 -0.000839 -0.001588 -0.001588 -0.001900 -0.018553 -0.018553 -0.004110 -0.023088 -0.023087 -0.017035 -0.001732 -0.011746 -0.031133 -0.001853 -0.012158 -0.031199         -0.001893 -0.012292
CCSD(T)=FULL 0.000000 -0.001645 -0.001645 -0.000847 -0.001606 -0.001606 -0.001920 -0.018609 -0.018609 -0.004140 -0.023212 -0.023212 -0.017089 -0.001748 -0.011832 -0.031318 -0.001874 -0.012249 -0.031386 -0.011832 -0.038274 -0.055976   -0.001914 -0.012383
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ