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 XeH+ atoms 1 and 2

For XeH+ (Xenon, protonated)
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 0.0000 -0.0002 -0.0002
MP4=FULL   -0.0001  
B2PLYP=FULL 0.0000 -0.0000 -0.0001
STO-3G 3-21G 3-21G*

xehq1.gif