National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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