return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

CCSD(T)/aug-cc-pVDZ

Dimer H Donor H Acceptor comment
NH3NH3 Ammonia Dimer NH3 Ammonia NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.856755 -56.425520 -56.425520 0.005716 15.0  kJ mol-1
Vibrational zero point energy (cm-1) 0 7194 7194 14387 172.1  kJ mol-1
Total         187.1  kJ mol-1