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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 | |||
|---|---|---|---|---|---|---|
| HCONH2CN2H4 | formamide aminomethanimine dimer | CHONH2 | formamide | NHCHNH2 | aminomethanimine | both are donors |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -318.162393 | -169.003223 | -149.143148 | 0.016022 | 42.1 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 22698 | 9716 | 12413 | -569 | -6.8 kJ mol-1 |
| Total | 35.3 kJ mol-1 | ||||