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
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -151.785559 -75.886477 -75.886477 0.012605 33.1  kJ mol-1
Vibrational zero point energy (cm-1) 9707 4169 4169 -1368 -16.4  kJ mol-1
Total         16.7  kJ mol-1