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) | -191.020827 | -76.464155 | -114.549805 | 0.006868 | 18.0 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10772 | 4523 | 5614 | -635 | -7.6 kJ mol-1 |
Total | 10.4 kJ mol-1 |