National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.1.a.

Compare calculated bond lengths for a series of species.

This grid lists how many of each type of calculated bond is in the CCCBDB. Click on an entry for a comparison of calculated bonds between those two atoms.
HLiBeBCNOFNaMgAlSiPSClKGaAsSeBr
H 56 9 14 131 10419 85 463 2 6 8 63 120 81 9 11 3 13 19 24 6
Li 9 12 1 2 5 5 18 6 6 1       2 7 1       6
Be 14 1 9 1 2 6 9 9 1 1       6 8          
B 131 2 1 22 9 23 32 55         2 8 33   1     4
C 10419 5 2 9 4800 465 814 375 3   4 3 20 352 353 2   6 9 70
N 85 5 6 23 465 127 241 63 3   7 5 5 11 20 2 2 1   5
O 463 18 9 32 814 241 73 26 18 3 6 10 5 6 23 2 1 4 23 13
F 2 6 9 55 375 63 26 11 6 8 24 29 55 82 10 2 5 16 7 28
Na 6 6 1   3 3 18 6 6 1 1     1 12 2       6
Mg 8 1 1       3 8 1 5       6 9          
Al 63       4 7 6 24 1   8   2 6 31   2      
Si 120       3 5 10 29       9 6 8 51          
P 81     2 20 5 5 55     2 6 22 6 40   2 1   3
S 9 2 6 8 352 11 6 82 1 6 6 8 6 65 35       6  
Cl 11 7 8 33 353 20 23 10 12 9 31 51 40 35 9 2 5 4 3 6
K 3 1     2 2 2 2 2           2 1       2
Ga 13     1   2 1 5     2   2   5   2 1    
As 19       6 1 4 16         1   4   1 7    
Se 24       9   23 7           6 3       7  
Br 6 6   4 70 5 13 28 6       3   6 2       6