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

HF_cp/6-31+G**

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 1 H2O Water HCOOH Formic acid to O-C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.812475 -76.031231 -188.768419 0.012825 33.7  kJ mol-1
Vibrational zero point energy (cm-1) 12332 4588 7251 -494 -5.9  kJ mol-1
Total         27.8  kJ mol-1