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Comparison of experiment and theory for rFF

Species with coordinate rFF
Species Name
F2 Fluorine diatomic
H2F2 Hydrogen fluoride dimer
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets

rms differences (calculated - experiment) in Å
Methods with standard basis sets
3-21G* 6-31G* 6-311+G(3df,2p) cc-pVTZ aug-cc-pVTZ
hartree fock HF   4 0.079      
density functional B3LYP   3 0.010   3 0.020  
M06-2X 3 0.030        
wB97X-D         2 0.041
B97D3     2 0.018   2 0.008
3-21G* 6-31G* 6-311+G(3df,2p) cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   5 0.043   3 0.021  
Coupled Cluster CCSD       1 0.017 1 0.016
3-21G* 6-31G* 6-311+G(3df,2p) cc-pVTZ aug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.