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: 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 AlI atoms 1 and 2

For AlI (Aluminum monoiodide)
Bond length differences (full - frozen) in Å. Mouse over a difference for the bond length with full correlation.
Methods with standard basis sets
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2=FULL 0.0009 0.0002 0.0053
B2PLYP=FULL 0.0003 0.0001 0.0015
STO-3G 3-21G 3-21G*

ali.gif