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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 | |||
|---|---|---|---|---|---|---|
| H2OHCOOH | Water formic acid dimer 2 | H2O | Water | HCOOH | Formic acid | to O=C |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -266.035940 | -76.380227 | -189.641096 | 0.014618 | 38.4 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12178 | 4508 | 7005 | -665 | -8.0 kJ mol-1 |
| Total | 30.4 kJ mol-1 | ||||