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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HCONH2CN2H4 | formamide aminomethanimine dimer | CHONH2 | formamide | NHCHNH2 | aminomethanimine | both are donors |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -320.053187 | -169.964130 | -150.066550 | 0.022507 | 59.1 kJ mol-1 |
Vibrational zero point energy (cm-1) | 22536 | 9621 | 12265 | -650 | -7.8 kJ mol-1 |
Total | 51.3 kJ mol-1 |