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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp_opt/6-31+G**

Dimer H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH Formic acid H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.941195 -189.567772 -76.348614 0.024809 65.1  kJ mol-1
Vibrational zero point energy (cm-1) 12475 7022 4509 -944 -11.3  kJ mol-1
Total         53.8  kJ mol-1