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 CH3CHFCH3 (2-Fluoropropane)

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 -0.001409 -0.006816 -0.006816 -0.005055 -0.016525 -0.017789 -0.018432 -0.074535 -0.075531 -0.030874 -0.089711 -0.068159 -0.010079 -0.061250 -0.116444 -0.011718 -0.071346 -0.119075
MP3=FULL         -0.016185   -0.018089       -0.092799 -0.070906 -0.009472 -0.062617        
MP4=FULL   -0.006462     -0.016289       -0.078305   -0.093474   -0.009462 -0.062985   -0.011085    
B2PLYP=FULL -0.000425 -0.002021 -0.002021 -0.001500 -0.004870 -0.005232 -0.005416 -0.021218 -0.021516 -0.008948 -0.025656 -0.019433 -0.002979 -0.017686   -0.003463 -0.020552  
Quadratic configuration interaction QCISD(T)=FULL         -0.016230           -0.093345   -0.009405 -0.062882   -0.011022    
Coupled Cluster CCSD=FULL         -0.016054         -0.030867 -0.092540 -0.070831 -0.009279 -0.062346   -0.010880 -0.073247  
CCSD(T)=FULL         -0.016234           -0.093338 -0.071227 -0.009405 -0.062886   -0.011022 -0.104096  
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