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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 | |||
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NH3NH3 | Ammonia Dimer | NH3 | Ammonia | NH3 | Ammonia |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -56.220289 | -56.460541 | -56.460541 | -56.700793 | -148867.9 kJ mol-1 |
Vibrational zero point energy (cm-1) | 14928 | 7232 | 7232 | -465 | -5.6 kJ mol-1 |
Total | -148873.5 kJ mol-1 |