National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 48 9 14 129 10155 630 61 2 6 8 63 116 7 107 11 3 13 19 24 8
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 129 2 1 21 9 9 32 52           8 33         4
C 10155 5 2 9 4687 825 1113 353 3   4 3 14 164 330     6 9 63
N 630 5 6 9 825 117 225 68 3   7 5 5 11 14   2 1   5
O 61 18 9 32 1113 225 70 23 18 3 6 10 5 6 83 2 1 4 21 13
F 2 6 9 52 353 68 23 10 6 8 24 29 46 73 9 2 4 16 7 28
Na 6 6 1   3 3 18 6 5 1       1 18 1       6
Mg 8 1 1       3 8 1 5       6 9          
Al 63       4 7 6 24     8   2 6 31          
Si 116       3 5 10 29       9 6 8 51          
P 7       14 5 5 46     2 6 22 6 40     1   3
S 107 2 6 8 164 11 6 73 1 6 6 8 6 61 32       6  
Cl 11 7 8 33 330 14 83 9 18 9 31 51 40 32 9 2 4 3 2 6
K 3 1         2 2 1           2 1       2
Ga 13         2 1 4             4   2 1    
As 19       6 1 4 16         1   3   1 7    
Se 24       9   21 7           6 2       7  
Br 8 6   4 63 5 13 28 6       3   6 2       6