Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > H bond with counterpoise

Counterpoise Correction for Energies of Hydrogen-bonded Dimers

Click on an entry to find the energies (in hartrees) of the dimers.

Dimer	Name	H Donor	H Acceptor	comment
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