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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) | -319.382322 | -169.620770 | -149.736835 | 0.024717 | 64.9 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 0 | 9502 | 12208 | 21710 | 259.7 kJ mol-1 |
| Total | 324.6 kJ mol-1 | ||||