return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Hydrogen bonds

Calculated Energies of Hydrogen Bonds

B3LYP/TZVP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.317327 -189.831630 -76.460622 0.025075 65.8  kJ mol-1
Vibrational zero point energy (cm-1) 12498 7058 4487 -953 -11.4  kJ mol-1
Total         54.4  kJ mol-1