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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 NS (Mononitrogen monosulfide)


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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.000661 -0.006698 -0.014648 -0.004040 0.008598 -0.014224 -0.015143 -0.138775 -0.138888 -0.029280 -0.069360 -0.008870 -0.047324 -0.087303 -0.035501 -0.050094 -0.088314 -0.112847 -0.380591
MP3=FULL         -0.026908   -0.019835       -0.045000 -0.007860 -0.045204           -0.380781
MP4=FULL   -0.006361     -0.034869       -0.138803     -0.008073 -0.046171   -0.009459 -0.049800     -0.383398
B2PLYP=FULL -0.000206 -0.002075 -0.004448 -0.001263 -0.004244 -0.004244 -0.004520 -0.039925 -0.039925 -0.008774 -0.013219 -0.002672 -0.013893   -0.003100 -0.014925     -0.108459
Quadratic configuration interaction QCISD(TQ)=FULL         -0.013133   -0.014055         -0.007914 -0.045782 -0.087823 -0.009285 -0.049429 -0.090076    
Coupled Cluster CCSD=FULL         -0.012878         -0.027385 -0.044804 -0.007716 -0.044962 -0.086455 -0.009069 -0.048601 -0.087471   -0.379394
CCSD(T)=FULL         -0.003030           -0.045493 0.003765 -0.026725 -0.088038 0.004950 -0.027540 -0.089064 -0.091232 -0.382720
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ