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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) | -264.678470 | -75.973965 | -188.686990 | 0.017515 | 46.0 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12122 | 4182 | 6870 | -1071 | -12.8 kJ mol-1 |
| Total | 33.2 kJ mol-1 | ||||