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 CH3NO (nitrosomethane)

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000718 -0.005169 -0.005169 -0.003461 -0.010393 -0.010935 -0.011586 -0.055743 -0.056175 -0.022970 -0.051095 -0.006942 -0.042130 -0.086799 -0.007974 -0.049116 -0.088354
MP3=FULL         -0.009987   -0.011177       -0.052903 -0.006467 -0.042894        
MP4=FULL   -0.004861     -0.009970       -0.057848     -0.006399 -0.042867   -0.007415 -0.050355  
B2PLYP=FULL -0.000215 -0.001527 -0.001527 -0.001021 -0.003059 -0.003215 -0.003404 -0.015825 -0.015954 -0.006647 -0.014524 -0.002047 -0.012196   -0.002352 -0.014173  
Quadratic configuration interaction QCISD(T)=FULL         -0.009937             -0.006366 -0.042845   -0.007379 -0.050361  
QCISD(TQ)=FULL         -0.009940   -0.011120         -0.006362          
Coupled Cluster CCSD=FULL         -0.009828         -0.022912 -0.052732 -0.006280 -0.042487   -0.007281 -0.050009  
CCSD(T)=FULL         -0.009944           -0.053053 -0.006370 -0.042855   -0.007383 -0.050374  
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