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 S3+ (Sulfur trimer 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.001944 -0.015854 -0.039682 -0.009524 -0.032450 -0.032450 -0.034422 -0.361675 -0.361675 -0.063011 -0.086212 -0.020078 -0.106848 -0.178684 -0.023174 -0.114077 -0.180602 -0.303244 -0.310226 -0.991914
MP3=FULL         -0.029958   -0.031868       -0.083459 -0.017807 -0.102572         -0.296689 -0.303811 -0.988902
MP4=FULL   -0.014857     -0.030657       -0.360041     -0.018410 -0.105243   -0.021500 -0.112535   -0.301558 -0.308665 -0.996269
B2PLYP=FULL -0.000614 -0.004926 -0.012044 -0.002956 -0.009813 -0.009813 -0.010409 -0.104258 -0.104258 -0.018938 -0.025508 -0.006131 -0.031964   -0.007059 -0.034014   -0.089058 -0.091031 -0.283455
Quadratic configuration interaction QCISD(T)=FULL         -0.030251             -0.018107 -0.104399   -0.021156 -0.111597        
QCISD(TQ)=FULL         -0.030047   -0.031997         -0.017957 -0.088131   -0.020971 -0.111517   -0.299742    
Coupled Cluster CCSD=FULL         -0.029365         -0.056873 -0.082792 -0.017427 -0.101862 -0.173401 -0.020359 -0.109104 -0.175288 -0.295659 -0.302723 -0.985222
CCSD(T)=FULL         -0.030274           -0.084664 -0.018134 -0.104422 -0.177265 -0.021176 -0.111639 -0.179168 -0.300011 -0.307066 -0.993920
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ