return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

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 anion)
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   0.0083    
Coupled Cluster CCSD(T)=FULL 0.0335   0.0435 0.0667
6-31G* 6-31+G** cc-pVQZ aug-cc-pVQZ

alhq1.gif