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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H2ONH3 | Water Ammonia Dimer | H2O | Water | NH3 | Ammonia |
Energy components
Dimer | Donor | Acceptor | difference | ||
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Energy (hartrees) | -132.286140 | -76.059070 | -56.219553 | 0.007517 | 19.7 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12512 | 4593 | 7250 | -669 | -8.0 kJ mol-1 |
Total | 11.7 kJ mol-1 |