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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Calculated > Energy > Optimized > Hydrogen bonds |
Dimer | H Donor | H Acceptor | comment | |||
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H2OH2CO | water formaldehyde dimer | H2O | Water | H2CO | Formaldehyde |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -191.020828 | -76.464156 | -114.549806 | 0.006866 | 18.0 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10833 | 4548 | 5647 | -637 | -7.6 kJ mol-1 |
Total | 10.4 kJ mol-1 |