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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XX.B.1.

List of Hydrogen-bonded dimers

index	H Donor		H Acceptor		structure	comment
1	H2O	Water	H2O	Water
2	NH3	Ammonia	NH3	Ammonia
3	H2O	Water	NH3	Ammonia
4	NH3	Ammonia	H2O	Water		rearranges to water-ammonia
5	H2O	Water	H2CO	Formaldehyde
6	H2CO	Formaldehyde	H2O	Water		rearranges to water-formaldehyde
7	H2O	Water	CH3OH	Methyl alcohol
8	CH3OH	Methyl alcohol	H2O	Water
9	HCOOH	Formic acid	H2O	Water
10	H2O	Water	HCOOH	Formic acid		to O-C
11	H2O	Water	HCOOH	Formic acid		to O=C
12	H2O	Water	CH3OCH3	Dimethyl ether
13	CHONH2	formamide	NHCHNH2	aminomethanimine		both are donors