return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For AlCl- (aluminum monochloride anion)


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) cc-pVDZ cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.005437 -0.008987 -0.022013 -0.006114 -0.018990 -0.018990 -0.020914 -0.174021 -0.174021 -0.035334 -0.010777 -0.096749 -0.206295
MP3=FULL         -0.017958   -0.032536            
Coupled Cluster CCSD(T)=FULL         -0.018224                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pV(T+d)Z