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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 CH3OCH2CN (Methoxyacetonitrile)


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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.001562 -0.008471 -0.008471 -0.006191 -0.020726 -0.021618 -0.022365 -0.093195 -0.093932 -0.041172 -0.085288 -0.012046 -0.073283 -0.014306 -0.086038 -0.073283
MP3=FULL         -0.020271   -0.035435       -0.088784 -0.011305 -0.075101      
MP4=FULL   -0.008061     -0.020313       -0.097435     -0.011255 -0.074576 -0.014002    
B2PLYP=FULL -0.000471 -0.002519 -0.002519 -0.001840 -0.006128 -0.006386 -0.006602 -0.026566 -0.026786 -0.011975 -0.024339 -0.003574 -0.021263 -0.004244 -0.024874  
Coupled Cluster CCSD=FULL         -0.024104         -0.041423 -0.088606 -0.011031 -0.074601 -0.013237    
CCSD(T)=FULL         0.006062           -0.089145 -0.011192 -0.029775 -0.013424    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z