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 C2N2 (Cyanogen)

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 -0.001169 -0.006631 -0.006631 -0.004868 -0.017126 -0.017126 -0.017886 -0.074763 -0.074763 -0.035116 -0.068077 -0.009001 -0.056533 -0.112620 -0.010690 -0.065874 -0.114574
MP3=FULL         -0.016805   -0.025069       -0.070930 -0.008416 -0.058149        
MP4=FULL   -0.006308     -0.016766       -0.077651     -0.008367 -0.058167   -0.010048 -0.068237  
B2PLYP=FULL -0.000355 -0.001977 -0.001977 -0.001451 -0.005087 -0.005087 -0.005314 -0.021362 -0.021362 -0.010286 -0.019456 -0.002691 -0.016519   -0.003195 -0.019193  
Quadratic configuration interaction QCISD(T)=FULL         -0.016737             -0.008322 -0.058176   -0.010002 -0.068341  
QCISD(TQ)=FULL         -0.016738                 -0.114003 -0.009985 -0.067275  
Coupled Cluster CCSD=FULL         -0.016540         -0.035690 -0.070746 -0.008182 -0.057620 -0.116696 -0.009843 -0.067846 -0.117872
CCSD(T)=FULL         -0.016750           -0.071225 -0.008328 -0.058189 -0.117957 -0.010008 -0.068358 -0.120019
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