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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HCOOHH2O | Formic acid water dimer | HCOOH | Formic acid | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -265.522696 | -189.267134 | -76.233108 | 0.022453 | 59.0 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12362 | 6978 | 4469 | -915 | -11.0 kJ mol-1 |
Total | 48.0 kJ mol-1 |