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 1162 85 463 2 6 8 63 120 81 116 11 3 13 19 24 8
Li 9 12 1 2 5 5 18 6 6 1       6 7 1       6
Be 14 1 9 1 2 6 9 9 1 1       6 8          
B 131 2 1 22 13 9 32 55         2 8 33   1     4
C 1162 5 2 13 4800 868 1146 379 3   4 3 20 168 386 2   6 9 68
N 85 5 6 9 868 127 188 63 3   7 5 5 1 20 2 2 1   5
O 463 18 9 32 1146 188 73 24 10 3 6 10 46 6 23 2 1 4 23 7
F 2 6 9 55 379 63 24 11 6 8 24 29 55 82 10 2 5 16 7 28
Na 6 6 1   3 3 10 6 6 1 1     1 18 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 46 55     2 6 22 6 40   2 1   3
S 116 6 6 8 168 1 6 82 1 6 6 8 6 65 35       6  
Cl 11 7 8 33 386 20 23 10 18 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 8 6   4 68 5 7 28 6       3   6 2       6