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 C6H7+ (benzene, protonated)

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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.002744 -0.010031 -0.010031 -0.008094 -0.029172 -0.030339 -0.030883 -0.111891 -0.112889 -0.047953 -0.101997 -0.015025 -0.093502 -0.017172 -0.111783
MP3=FULL         -0.028840   -0.030575       -0.106868 -0.014167 -0.096449    
MP4=FULL   -0.009653     -0.028964       -0.118071     -0.014155   -0.016290  
B2PLYP=FULL -0.000834 -0.003009 -0.003009 -0.002422 -0.008637 -0.008974 -0.009134 -0.032058 -0.032357 -0.014005 -0.029248 -0.004491 -0.027156 -0.005129  
Quadratic configuration interaction QCISD(T)=FULL         -0.028879             -0.014070   -0.016194  
Coupled Cluster CCSD=FULL         -0.028541         -0.047918 -0.106769 -0.013855 -0.095568 -0.015959  
CCSD(T)=FULL         -0.028889           -0.107470 -0.014072   -0.016196  
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