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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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) -266.032721 -76.380227 -189.641096 0.011399 29.9  kJ mol-1
Vibrational zero point energy (cm-1) 12010 4508 7005 -497 -5.9  kJ mol-1
Total         24.0  kJ mol-1