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 NH4Cl (Ammonium chloride)

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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000275 -0.006154 -0.013492 -0.003833 -0.013071 -0.013926 -0.014590 -0.067525 -0.068169 -0.029011 -0.117412 -0.044501 -0.008954 -0.049071 -0.093049 -0.010447 -0.054664 -0.095011 -0.010823 -0.056059
MP3=FULL         -0.012018   -0.013511       -0.115182 -0.043961 -0.007967 -0.047389         -0.009703 -0.054525
MP4=FULL   -0.005683     -0.012138       -0.068513   -0.116575   -0.008079 -0.048192   -0.009555 -0.053978   -0.009918 -0.055411
B2PLYP=FULL -0.000082 -0.001853 -0.004051 -0.001152 -0.003903 -0.004141 -0.004340 -0.019380 -0.019569 -0.008555 -0.033964 -0.012904 -0.002683 -0.014450   -0.003129 -0.016026   -0.003241 -0.016430
Quadratic configuration interaction QCISD(T)=FULL         -0.012129           -0.116343   -0.008066 -0.048078   -0.009519 -0.053839   -0.009882 -0.055274
QCISD(TQ)=FULL                     -0.116125         -0.009469        
Coupled Cluster CCSD=FULL         -0.011887         -0.026771 -0.114989 -0.043873 -0.007856 -0.047210 -0.091576 -0.009251 -0.052896 -0.093472   -0.054334
CCSD(T)=FULL         -0.012127           -0.116320 -0.044406 -0.008063 -0.048061 -0.092980 -0.009508 -0.053818 -0.071765 -0.009871 -0.055252
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 daug-cc-pVDZ daug-cc-pVTZ