National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
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XII	Geometries
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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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III.G.1.a.

Compare Calculated Bonds for F-P

B2PLYP=FULLultrafine/3-21G

Histogram of Bond lengths (in Å) vs number of species

Values greater than 1.84 are in the 1.84 bin. Values less than 1.60 are in the 1.60 bin.

	6
	5
	4
	3
	2
	1
	0
		1.60			1.62			1.64			1.66			1.68			1.70			1.72			1.74			1.76			1.78			1.80			1.82			1.84
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.662	0.075

	Species	Name	Bond Length (Å)
Lowest value	PF6	Hexafluorophosphate neutral	1.612
Highest value	PF6	Hexafluorophosphate neutral	1.802

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
PF3CH2	phosphorane, trifluoromethylene-	1.636	1	3
		1.621	1	4
		1.621	1	5
PF6	Hexafluorophosphate neutral	1.612	1	2
		1.612	1	3
		1.624	1	4
		1.624	1	5
		1.802	1	6
		1.802	1	7