return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 AlF- atoms 1 and 2

For AlF- (Aluminum monofluoride 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**
Moller Plesset perturbation MP3=FULL   -0.0046
Coupled Cluster CCSD(T)=FULL -0.0297  
6-31G* 6-31+G**