return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
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Bond Length differences between FULL (all electrons correlated) and FROZEN core

Such as MP2=Frozen and MP2=Full
17 10 27 16 27

For AlH+ atoms 1 and 2

For AlH+ (aluminum monohydride cation)
Bond length differences (full - frozen) in Å. Mouse over a difference for the bond length with full correlation.
Methods with standard basis sets
6-31G* 6-31+G** cc-pVQZ aug-cc-pVQZ
Moller Plesset perturbation MP3=FULL   -0.0002    
Coupled Cluster CCSD(T)=FULL 0.0654   0.0261 0.0465
6-31G* 6-31+G** cc-pVQZ aug-cc-pVQZ

alhq1.gif