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) | -190.467932 | -76.244393 | -114.216146 | 0.007392 | 19.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10895 | 4550 | 5701 | -644 | -7.7 kJ mol-1 |
Total | 11.7 kJ mol-1 |