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 CH2+ (methylene cation)

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 cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.000252 -0.001427 -0.001427 -0.001100 -0.003867 -0.004126 -0.004206 -0.017517 -0.017828 -0.004748 -0.016175 -0.001859 -0.013230 -0.026100 -0.002041 -0.015612 -0.026637 -0.013000
MP3=FULL         -0.003881   -0.004226       -0.017085 -0.001793 -0.013727          
MP4=FULL   -0.001387     -0.003862       -0.018709     -0.001766 -0.013752   -0.001950 -0.016317    
B2PLYP=FULL -0.000076 -0.000428 -0.000428 -0.000328 -0.001145 -0.001218 -0.001242 -0.005004 -0.005100 -0.001390 -0.004625 -0.000554 -0.003838   -0.000608 -0.004510    
Quadratic configuration interaction QCISD(T)=FULL         -0.003843             -0.001750 -0.013709   -0.001932 -0.016269    
QCISD(TQ)=FULL         -0.003844   -0.004187         -0.001749 -0.013709 -0.027477 -0.001931 -0.016268 -0.028044  
Coupled Cluster CCSD=FULL         -0.003798         -0.004670 -0.017016 -0.001717 -0.013585 -0.027252 -0.001896 -0.016135 -0.027816  
CCSD(T)=FULL         -0.003843           -0.017111 -0.001750 -0.013709 -0.027475 -0.001932 -0.016268 -0.028042  
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