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

PBEPBEultrafine_cp_opt/3-21G

Dimer H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O Water NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.054846 -75.886477 -56.150852 0.017517 46.0  kJ mol-1
Vibrational zero point energy (cm-1) 20544 4169 7102 -9272 -110.9  kJ mol-1
Total         -64.9  kJ mol-1