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) | -189.854848 | -75.973965 | -113.861433 | 0.019451 | 51.1 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10953 | 4182 | 5646 | -1125 | -13.5 kJ mol-1 |
Total | 37.6 kJ mol-1 |