National Institute of Standards and Technology

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

I	Introduction
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XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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XX.B.2.

Bond Energies of Hydrogen-bonded Dimers

Click on an entry to find the bond energies of the dimers.

	Dimer		H Donor		H Acceptor		comment
bond energy	H2OH2O	water dimer	H2O	Water	H2O	Water
bond energy	NH3NH3	Ammonia Dimer	NH3	Ammonia	NH3	Ammonia
bond energy	H2ONH3	Water Ammonia Dimer	H2O	Water	NH3	Ammonia
bond energy	H2OH2CO	water formaldehyde dimer	H2O	Water	H2CO	Formaldehyde
bond energy	H2OCH3OH	water methanol dimer	H2O	Water	CH3OH	Methyl alcohol
bond energy	CH3OHH2O	methanol water dimer	CH3OH	Methyl alcohol	H2O	Water
bond energy	HCOOHH2O	Formic acid water dimer	HCOOH	Formic acid	H2O	Water
bond energy	H2OHCOOH	Water formic acid dimer 1	H2O	Water	HCOOH	Formic acid	to O-C
bond energy	H2OHCOOH	Water formic acid dimer 2	H2O	Water	HCOOH	Formic acid	to O=C
bond energy	H2OCH3OCH3	water dimethylether dimer	H2O	Water	CH3OCH3	Dimethyl ether
bond energy	HCONH2CN2H4	formamide aminomethanimine dimer	CHONH2	formamide	NHCHNH2	aminomethanimine	both are donors