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 C2H4+ (Ethylene 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000764 -0.003112 -0.003112 -0.002456 -0.008807 -0.009488 -0.009623 -0.036273 -0.036815 -0.012993 -0.042650 -0.033324 -0.004649 -0.029657 -0.054962 -0.005159 -0.034440 -0.056153
MP3=FULL         -0.008772   -0.009593         -0.035053 -0.004448 -0.030670        
MP4=FULL   -0.003000     -0.008781       -0.038595   -0.044903   -0.004415 -0.030868   -0.004929 -0.036088  
B2PLYP=FULL -0.000230 -0.000934 -0.000934 -0.000735 -0.002618 -0.002813 -0.002853 -0.010393 -0.010559 -0.003825 -0.012300 -0.009555 -0.001395 -0.008644   -0.001551 -0.010015  
Quadratic configuration interaction QCISD(T)=FULL         -0.008780           -0.044884   -0.004403 -0.030868   -0.004921 -0.036113  
QCISD(TQ)=FULL             -0.009583       -0.052406   -0.004396 -0.030857   -0.005659    
Coupled Cluster CCSD=FULL         -0.008669         -0.012964 -0.044444 -0.035001 -0.004325 -0.030176   -0.004832    
CCSD(T)=FULL         -0.008779           -0.044870 -0.035217 -0.004401 -0.030859 -0.057991 -0.004918 -0.036099  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ