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

MP2_cp/6-311+G(3df,2pd)

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O Water HCOOH Formic acid to O=C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.804337 -76.323142 -189.474847 0.006348 16.7  kJ mol-1
Vibrational zero point energy (cm-1) 12176 4510 7098 -567 -6.8  kJ mol-1
Total         9.9  kJ mol-1