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) | -190.643185 | -76.323532 | -114.310957 | 0.008696 | 22.8 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10802 | 4506 | 5629 | -666 | -8.0 kJ mol-1 |
Total | 14.9 kJ mol-1 |