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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Hydrogen-Bonded Dimers: Completed Calculations by Molecule

Click on an entry to show the completed calculations for that species.
Dimer name donor acceptor  
NH3NH3 Ammonia Dimer NH3 NH3  
H2ONH3 Water Ammonia Dimer H2O NH3  
H2OH2CO water formaldehyde dimer H2O H2CO  
H2OCH3OH water methanol dimer H2O CH3OH  
CH3OHH2O methanol water dimer CH3OH H2O  
HCOOHH2O Formic acid water dimer HCOOH H2O  
H2OHCOOH Water formic acid dimer 1 H2O HCOOH to O-C
H2OHCOOH Water formic acid dimer 2 H2O HCOOH to O=C
H2OCH3OCH3 water dimethylether dimer H2O CH3OCH3  
HCONH2CN2H4 formamide aminomethanimine dimer CHONH2 NHCHNH2 both are donors
H2OH2O water dimer H2O H2O