National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

HSEh1PBE/aug-cc-pCVTZ for rSS

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 0.005 are in the 0.005 bin. Differences less than -0.007 are in the -0.007 bin.

	10
	8
	6
	4
	2
	0
		-0.007			-0.006			-0.005			-0.004			-0.003			-0.002			-0.001			0.000			0.001			0.002			0.003			0.004			0.005
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	H2S2	Disulfane	-0.007
Most positive difference	H2S2	Disulfane	-0.007

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
H2S2	Disulfane	2.056	-0.007