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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 PH3 (Phosphine)

Energies in Hartree
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2=FULL                           -0.105572 -0.110167 -0.208651 -0.324349 -0.324784
MP3=FULL   -0.010101 -0.013456     -0.166025 -0.029565 -0.007295 -0.043496         -0.105059 -0.109680     -0.325646
MP4=FULL -0.005473 -0.010207   -0.124284   -0.167712   -0.007413 -0.044447   -0.008798 -0.049114   -0.106566 -0.111238     -0.327704
B2PLYP=FULL                           -0.031232 -0.032531     -0.093301
Quadratic configuration interaction QCISD(T)=FULL   -0.010186 -0.011924     -0.167520   -0.007393 -0.044363   -0.008771 -0.049011   -0.106375 -0.111027     -0.327408
QCISD(TQ)=FULL   -0.010169 -0.011902     -0.167343   -0.007370 -0.044240 -0.054138 -0.008734 -0.048882            
Coupled Cluster CCSD=FULL   -0.009930     -0.018895 -0.165789 -0.029471 -0.007160 -0.043376 -0.053100 -0.008495 -0.047985 -0.054570 -0.104807 -0.109407     -0.324658
CCSD(T)=FULL   -0.010189       -0.167497 -0.030060 -0.007393 -0.044344 -0.054258 -0.008768 -0.048990 -0.055758 -0.106339 -0.110989 -0.209609 -0.326946 -0.327386
3-21G 6-31G* 6-31+G** 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ